.. _data: **** Data **** To find out how to fetch data in bulk, check out the documentation about :doc:`data access `. Elements ======== Class: :py:class:`Element ` The following data are currently available: +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | Attribute name | Description | Unit | Value origin | Citation keys | +===============================================+===================================================================================================================================================================================================================================================================================================+================+==============+======================================================+ | ``abundance_crust`` | Abundance in the Earth's crust | mg/kg | stored | :cite:`haynes2014crc` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``abundance_sea`` | Abundance in the seas | mg/L | stored | :cite:`haynes2014crc` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``atomic_number`` | Atomic number | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``atomic_radius_rahm`` | Atomic radius by Rahm et al. | pm | stored | :cite:`Rahm2016,Rahm2017` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``atomic_radius`` | Atomic radius | pm | stored | :cite:`Slater1964` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``atomic_volume`` | Atomic volume | cm^3/mol | computed | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``atomic_weight_uncertainty`` | Atomic weight uncertainty | Da | stored | :cite:`Meija2016,iupac-weights` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``atomic_weight`` | Relative atomic weight ([#f_atomic_weight]_) | Da | stored | :cite:`Meija2016,iupac-weights` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``block`` | Block in periodic table | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``boiling_point`` | Boiling point | K | stored | :cite:`haynes2016crc` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``c6_gb`` | C_6 dispersion coefficient according to Gould & Bučko | hartree/bohr^6 | stored | :cite:`Gould2016` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``c6`` | C_6 dispersion coefficient | hartree/bohr^6 | stored | :cite:`Chu2004,Tang1976` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``cas`` | Chemical Abstracts Serice identifier | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``covalent_radius_bragg`` | Covalent radius by Bragg | pm | stored | :cite:`Bragg1920` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``covalent_radius_cordero`` | Covalent radius by Cerdero et al. ([#f_covalent_radius_cordero]_) | pm | stored | :cite:`Cordero2008` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``covalent_radius_pyykko_double`` | Double bond covalent radius by Pyykko et al. | pm | stored | :cite:`Pyykko2009a` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``covalent_radius_pyykko_triple`` | Triple bond covalent radius by Pyykko et al. | pm | stored | :cite:`Pyykko2005` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``covalent_radius_pyykko`` | Single bond covalent radius by Pyykko et al. | pm | stored | :cite:`Pyykko2009` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``cpk_color`` | Element color in CPK convention as HEX codes. | | stored | :cite:`wiki-cpk` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``critical_pressure`` | Critical pressure | MPa | stored | :cite:`haynes2016crc` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``critical_temperature`` | Critical temperature | K | stored | :cite:`haynes2016crc` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``density`` | Density at 295K ([#f_density]_) | g/cm^3 | stored | :cite:`haynes2014crc,enwiki:1039678864` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``description`` | Short description of the element | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``dipole_polarizability_unc`` | Uncertainty of the dipole polarizability | bohr^3 | stored | :cite:`Schwerdtfeger2018` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``dipole_polarizability`` | Dipole polarizability | bohr^3 | stored | :cite:`Schwerdtfeger2018` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``discoverers`` | The discoverers of the element | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``discovery_location`` | The location where the element was discovered | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``discovery_year`` | The year the element was discovered | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``econf`` | Ground state electronic configuration | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``electron_affinity`` | Electron affinity ([#f_electron_affinity]_) | eV | stored | :cite:`haynes2014crc,Andersen2004` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``electronegativity_allen`` | Allen's scale of electronegativity ([#f_electronegativity_allen]_) | eV | stored | :cite:`Mann2000a,Mann2000` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``electronegativity_allred_rochow`` | Allred and Rochow's scale of electronegativity | e^2/pm^2 | computed | :cite:`Allred1958` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``electronegativity_cottrell_sutton`` | Cottrell and Sutton's scale of electronegativity | e^0.5/pm^0.5 | computed | :cite:`Cottrell1951` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``electronegativity_ghosh`` | Ghosh's scale of electronegativity | 1/pm | stored | :cite:`Ghosh2005` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``electronegativity_gordy`` | Gordy's scale of electronegativity | e/pm | computed | :cite:`Gordy1946` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``electronegativity_li_xue`` | Li and Xue's scale of electronegativity | 1/pm | computed | :cite:`Li2006,Li2009` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``electronegativity_martynov_batsanov`` | Martynov and Batsanov's scale of electronegativity | eV^0.5 | computed | :cite:`Batsanov1982` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``electronegativity_mulliken`` | Mulliken's scale of electronegativity | eV | computed | :cite:`Mulliken1934` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``electronegativity_nagle`` | Nagle's scale of electronegativity | 1/bohr | computed | :cite:`Nagle1990` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``electronegativity_pauling`` | Pauling's scale of electronegativity | | stored | :cite:`haynes2014crc` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``electronegativity_sanderson`` | Sanderson's scale of electronegativity | | computed | :cite:`Sanderson1951,Sanderson1952` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``electrons`` | Number of electrons | | computed | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``electrophilicity`` | Parr's electrophilicity index | | computed | :cite:`Parr1999` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``en_gunnarsson_lundqvist`` | Gunnarsson-Lundqvist's scale of electronegativity | eV | stored | :cite:`GunnarssonLundqvist1979,RoblesBartolotti1984` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``en_miedema`` | Miedema's scale of Electronegativity | V | stored | :cite:`deboer1988cohesion,ZHANG201658` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``en_robles_bartolotti`` | Robles-Bartolotti's scale of electronegativity | eV | stored | :cite:`RoblesBartolotti1984` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``evaporation_heat`` | Evaporation heat ([#f_evaporation_heat]_) | kJ/mol | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``fusion_heat`` | Fusion heat ([#f_fusion_heat]_) | kJ/mol | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``gas_basicity`` | Gas basicity | kJ/mol | stored | :cite:`haynes2014crc` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``geochemical_class`` | Geochemical classification | | stored | :cite:`white2013geochemistry` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``glawe_number`` | Glawe's number (scale) | | stored | :cite:`Glawe2016` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``goldschmidt_class`` | Goldschmidt classification | | stored | :cite:`white2013geochemistry,wiki-goldschmidt` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``group`` | Group in the periodic table | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``hardness`` | Absolute hardness. Can also be calcualted for ions. | eV | computed | :cite:`ParrPearson1983` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``heat_of_formation`` | Heat of formation | kJ/mol | stored | :cite:`haynes2014crc` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``inchi`` | International Chemical Identifier | | computed | :cite:`IUPAC-InChI` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``ionenergy`` | See IonizationEnergy class documentation | | stored | :cite:`ionization_energies` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``ionic_radii`` | See IonicRadius class documentation | | stored | :cite:`Shannon1976,Lundberg2016` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``is_monoisotopic`` | Is the element monoisotopic | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``is_radioactive`` | Is the element radioactive | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``isotopes`` | See Isotope class documentation | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``jmol_color`` | Element color in Jmol convention as HEX codes. | | stored | :cite:`jmol-colors` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``lattice_constant`` | Lattice constant | angstrom | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``lattice_structure`` | Lattice structure code | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``mass_number`` | Mass number of the most abundant isotope | | computed | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``melting_point`` | Melting point at 101.325 kPa pressure | K | stored | :cite:`haynes2016crc` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``mendeleev_number`` | Mendeleev's number ([#f_mendeleev_number]_) | | stored | :cite:`Pettifor1984,Villars2004` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``metallic_radius_c12`` | Metallic radius with 12 nearest neighbors | pm | stored | :cite:`kyleandlaby` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``metallic_radius`` | Single-bond metallic radius | pm | stored | :cite:`kyleandlaby` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``miedema_electron_density`` | Electron density parameter from a model by Miedema | | stored | :cite:`deboer1988cohesion,ZHANG201658` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``miedema_molar_volume`` | Molar volume parameter from a model by Miedema | cm^3 | stored | :cite:`deboer1988cohesion,ZHANG201658` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``molar_heat_capacity`` | Molar heat capacity @ 25 C, 1 bar | J/mol/K | stored | :cite:`haynes2014crc` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``molcas_gv_color`` | Element color in MOCAS GV convention as HEX codes. | | stored | :cite:`molcas-colors` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``name_origin`` | Origin of the name | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``name`` | Name in English | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``neutrons`` | Number of neutrons | | computed | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``nist_webbook_url`` | URL for the NIST Chemistry WebBook | | computed | :cite:`NIST-CH-WB` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``nvalence`` | Number of valence electrons | | computed | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``oxides`` | Possible oxides based on oxidation numbers | | computed | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``oxistates`` | See OxidationState class documentation | | stored | :cite:`enwiki:1102394064` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``period`` | Period in periodic table | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``pettifor_number`` | Pettifor scale | | stored | :cite:`Pettifor1984` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``political_stability_of_top_producer`` | A percentile rank for the political stability of the top producing country, derived from World Bank governance indicators. | | stored | :cite:`RSC_periodic_table` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``political_stability_of_top_reserve_holder`` | A percentile rank for the political stability of the country with the largest reserves, derived from World Bank governance indicators. | | stored | :cite:`RSC_periodic_table` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``price_per_kg`` | Price per kg in USD ([#f_price_per_kg]_) | USD/kg | stored | :cite:`enwiki:1262554464` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``production_concentration`` | The percentage of an element produced in the top producing country. The higher the value, the larger risk there is to supply. | % | stored | :cite:`RSC_periodic_table` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``proton_affinity`` | Proton affinity | kJ/mol | stored | :cite:`haynes2014crc` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``protons`` | Number of protons | | computed | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``recycling_rate`` | The percentage of a commodity which is recycled. A higher recycling rate may reduce risk to supply. | % | stored | :cite:`RSC_periodic_table` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``relative_supply_risk`` | An integrated supply risk index from 1 (very low risk) to 10 (very high risk). This is calculated by combining the scores for crustal abundance, reserve distribution, production concentration, substitutability, recycling rate and political stability scores. | | stored | :cite:`RSC_periodic_table` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``reserve_distribution`` | The percentage of the world reserves located in the country with the largest reserves. The higher the value, the larger risk there is to supply. | % | stored | :cite:`RSC_periodic_table` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``sconst`` | See ScreeningConstant class documentation ([#f_sconst]_) | | stored | :cite:`Clementi1963,Clementi1967` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``series`` | Series in the periodic table | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``softness`` | Absolute softness. Can also be calculated for ions. | 1/eV | computed | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``sources`` | Sources of the element | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``specific_heat_capacity`` | Specific heat capacity @ 25 C, 1 bar | J/g/K | stored | :cite:`haynes2014crc` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``substitutability`` | The availability of suitable substitutes for a given commodity. High - substitution not possible or very difficult, medium - substitution is possible but there may be an economic and/or performance impact, low = substitution is possible with little or no economic and/or performance impact | | stored | :cite:`RSC_periodic_table` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``symbol`` | Chemical symbol | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``thermal_conductivity`` | Thermal conductivity @25 C | W/m/K | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``top_3_producers`` | Top 3 countries or regions that produce the element. | | stored | :cite:`RSC_periodic_table` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``top_3_reserve_holders`` | Top 3 countries or regions that hold reserves the element. | | stored | :cite:`RSC_periodic_table` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``triple_point_pressure`` | Presseure of the triple point | kPa | stored | :cite:`haynes2016crc` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``triple_point_temperature`` | Temperature of the triple point | K | stored | :cite:`haynes2016crc` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``uses`` | Main applications of the element | | stored | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``vdw_radius_alvarez`` | Van der Waals radius according to Alvarez ([#f_vdw_radius_alvarez]_) | pm | stored | :cite:`Alvarez2013,Vogt2014` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``vdw_radius_batsanov`` | Van der Waals radius according to Batsanov | pm | stored | :cite:`Batsanov2001` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``vdw_radius_bondi`` | Van der Waals radius according to Bondi | pm | stored | :cite:`Bondi1964` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``vdw_radius_dreiding`` | Van der Waals radius from the DREIDING FF | pm | stored | :cite:`Mayo1990` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``vdw_radius_mm3`` | Van der Waals radius from the MM3 FF | pm | stored | :cite:`Allinger1994` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``vdw_radius_rt`` | Van der Waals radius according to Rowland and Taylor | pm | stored | :cite:`Rowland1996` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``vdw_radius_truhlar`` | Van der Waals radius according to Truhlar | pm | stored | :cite:`Mantina2009` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``vdw_radius_uff`` | Van der Waals radius from the UFF | pm | stored | :cite:`Rappe1992` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``vdw_radius`` | Van der Waals radius | pm | stored | :cite:`haynes2014crc` | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ | ``zeff`` | Effective nuclear charge | | computed | | +-----------------------------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+----------------+--------------+------------------------------------------------------+ Isotopes ======== Class: :py:class:`Isotope ` +-----------------------------------+--------------------------------------------------------------+----------+--------------+----------------------------------+ | Attribute name | Description | Unit | Value origin | Citation keys | +===================================+==============================================================+==========+==============+==================================+ | ``abundance_uncertainty`` | Uncertainty of relative abundance | | stored | :cite:`Kondev2021` | +-----------------------------------+--------------------------------------------------------------+----------+--------------+----------------------------------+ | ``abundance`` | Relative Abundance | | stored | :cite:`Kondev2021` | +-----------------------------------+--------------------------------------------------------------+----------+--------------+----------------------------------+ | ``atomic_number`` | Atomic number | | stored | | +-----------------------------------+--------------------------------------------------------------+----------+--------------+----------------------------------+ | ``decay_modes`` | Decay modes with intensities | | stored | :cite:`Kondev2021` | +-----------------------------------+--------------------------------------------------------------+----------+--------------+----------------------------------+ | ``discovery_year`` | Year the isotope was discovered | | stored | :cite:`Kondev2021` | +-----------------------------------+--------------------------------------------------------------+----------+--------------+----------------------------------+ | ``g_factor_uncertainty`` | Uncertainty of the nuclear g-factor | | stored | :cite:`Stone2014,Stone2019table` | +-----------------------------------+--------------------------------------------------------------+----------+--------------+----------------------------------+ | ``g_factor`` | Nuclear g-factor ([#f_g_factor]_) | | stored | :cite:`Stone2014,Stone2019table` | +-----------------------------------+--------------------------------------------------------------+----------+--------------+----------------------------------+ | ``half_life_uncertainty`` | Uncertainty of the half life | | stored | :cite:`Kondev2021` | +-----------------------------------+--------------------------------------------------------------+----------+--------------+----------------------------------+ | ``half_life_unit`` | Unit in which the half life is given ([#f_half_life_unit]_) | | stored | :cite:`Kondev2021` | +-----------------------------------+--------------------------------------------------------------+----------+--------------+----------------------------------+ | ``half_life`` | Half life of the isotope | | stored | :cite:`Kondev2021` | +-----------------------------------+--------------------------------------------------------------+----------+--------------+----------------------------------+ | ``is_radioactive`` | Is the isotope radioactive | | stored | :cite:`iupac-masses` | +-----------------------------------+--------------------------------------------------------------+----------+--------------+----------------------------------+ | ``mass_number`` | Mass number of the isotope | | stored | :cite:`iupac-masses` | +-----------------------------------+--------------------------------------------------------------+----------+--------------+----------------------------------+ | ``mass_uncertainty`` | Uncertainty of the atomic mass | Da | stored | :cite:`iupac-masses` | +-----------------------------------+--------------------------------------------------------------+----------+--------------+----------------------------------+ | ``mass`` | Atomic mass | Da | stored | :cite:`iupac-masses` | +-----------------------------------+--------------------------------------------------------------+----------+--------------+----------------------------------+ | ``parity`` | Parity, if present, it can be either `+` or `-` | | stored | :cite:`Kondev2021` | +-----------------------------------+--------------------------------------------------------------+----------+--------------+----------------------------------+ | ``quadrupole_moment_uncertainty`` | Nuclear electric quadrupole moment uncertainty | 100 fm^2 | stored | :cite:`Stone2013,Stone2021table` | +-----------------------------------+--------------------------------------------------------------+----------+--------------+----------------------------------+ | ``quadrupole_moment`` | Nuclear electric quadrupole moment ([#f_quadrupole_moment]_) | 100 fm^2 | stored | :cite:`Stone2013,Stone2021table` | +-----------------------------------+--------------------------------------------------------------+----------+--------------+----------------------------------+ | ``spin`` | Nuclear spin quantum number | | stored | :cite:`Kondev2021` | +-----------------------------------+--------------------------------------------------------------+----------+--------------+----------------------------------+ Isotope Decay Modes =================== Class: :py:class:`IsotopeDecayMode ` +-----------------------------------+---------------------------------------------------------------------------------+------+--------------+--------------------+ | Attribute name | Description | Unit | Value origin | Citation keys | +===================================+=================================================================================+======+==============+====================+ | ``intensity`` | Intensity of the decay mode | | stored | :cite:`Kondev2021` | +-----------------------------------+---------------------------------------------------------------------------------+------+--------------+--------------------+ | ``is_allowed_not_observed`` | If `True` decay mode is energetically allowed, but not experimentally observed | | stored | :cite:`Kondev2021` | +-----------------------------------+---------------------------------------------------------------------------------+------+--------------+--------------------+ | ``is_observed_intensity_unknown`` | If `True` decay mode is observed, but its intensity is not experimentally known | | stored | :cite:`Kondev2021` | +-----------------------------------+---------------------------------------------------------------------------------+------+--------------+--------------------+ | ``isotope_id`` | ID of the isotope, links to the `isotopes` table. | | stored | :cite:`Kondev2021` | +-----------------------------------+---------------------------------------------------------------------------------+------+--------------+--------------------+ | ``mode`` | ASCII symbol of the decay mode | | stored | :cite:`Kondev2021` | +-----------------------------------+---------------------------------------------------------------------------------+------+--------------+--------------------+ | ``relation`` | Uncertainty of relative abundance | | stored | :cite:`Kondev2021` | +-----------------------------------+---------------------------------------------------------------------------------+------+--------------+--------------------+ The different modes in the table are stores as ASCII representations for compatibility. The table below provides explanations of the symbols. +---------+----------------------------+------------------------------------------------------------+ | ASCII | Unicode | Description | +=========+============================+============================================================+ | A | :math:`\alpha` | :math:`\alpha` emission | +---------+----------------------------+------------------------------------------------------------+ | p | p | proton emission | +---------+----------------------------+------------------------------------------------------------+ | 2p | 2p | 2-proton emission | +---------+----------------------------+------------------------------------------------------------+ | n | n | neutron emission | +---------+----------------------------+------------------------------------------------------------+ | 2n | 2n | 2-neutron emission | +---------+----------------------------+------------------------------------------------------------+ | EC | :math:`\epsilon` | electron capture | +---------+----------------------------+------------------------------------------------------------+ | e+ | :math:`e^{+}` | positron emission | +---------+----------------------------+------------------------------------------------------------+ | B+ | :math:`\beta^{+}` | :math:`\beta^{+}` decay (:math:`\beta^{+}=\epsilon+e^{+}`) | +---------+----------------------------+------------------------------------------------------------+ | B- | :math:`\beta^{-}` | :math:`\beta^{-}` decay | +---------+----------------------------+------------------------------------------------------------+ | 2B- | 2\ :math:`\beta^{-}` | double :math:`\beta^{-}` decay | +---------+----------------------------+------------------------------------------------------------+ | 2B+ | 2\ :math:`\beta^{+}` | double :math:`\beta^{+}` decay | +---------+----------------------------+------------------------------------------------------------+ | B-n | :math:`\beta^{-}` n | :math:`\beta^{-}`-delayed neutron emission | +---------+----------------------------+------------------------------------------------------------+ | B-2n | :math:`\beta^{-}` 2n | :math:`\beta^{-}`-delayed 2-neutron emission | +---------+----------------------------+------------------------------------------------------------+ | B-3n | :math:`\beta^{-}` 3n | :math:`\beta^{-}`-delayed 3-neutron emission | +---------+----------------------------+------------------------------------------------------------+ | B+p | :math:`\beta^{+}` p | :math:`\beta^{+}`-delayed proton emission | +---------+----------------------------+------------------------------------------------------------+ | B+2p | :math:`\beta^{+}` 2p | :math:`\beta^{+}`-delayed 2-proton emission | +---------+----------------------------+------------------------------------------------------------+ | B+3p | :math:`\beta^{+}` 3p | :math:`\beta^{+}`-delayed 3-proton emission | +---------+----------------------------+------------------------------------------------------------+ | B-A | :math:`\beta^{-}\alpha` | :math:`\beta^{-}`-delayed :math:`\alpha` emission | +---------+----------------------------+------------------------------------------------------------+ | B+A | :math:`\beta^{+}\alpha` | :math:`\beta^{+}`-delayed :math:`\alpha` emission | +---------+----------------------------+------------------------------------------------------------+ | B-d | :math:`\beta^{-}` d | :math:`\beta^{-}`-delayed deuteron emission | +---------+----------------------------+------------------------------------------------------------+ | B-t | :math:`\beta^{-}` t | :math:`\beta^{-}`-delayed triton emission | +---------+----------------------------+------------------------------------------------------------+ | IT | IT | internal transition | +---------+----------------------------+------------------------------------------------------------+ | SF | SF | spontaneous fission | +---------+----------------------------+------------------------------------------------------------+ | B+SF | :math:`\beta^{+}` SF | :math:`\beta^{+}`-delayed fission | +---------+----------------------------+------------------------------------------------------------+ | B-SF | :math:`\beta^{-}` SF | :math:`\beta^{-}`-delayed fission | +---------+----------------------------+------------------------------------------------------------+ | 24Ne | 24Ne | heavy cluster emission | +---------+----------------------------+------------------------------------------------------------+ Atomic Scattering Factors ========================= Class: :py:class:`ScatteringFactor ` +-------------------+----------------------------------------------+------+--------------+-------------------------------------------------+ | Attribute name | Description | Unit | Value origin | Citation keys | +===================+==============================================+======+==============+=================================================+ | ``atomic_number`` | Atomic number | | stored | :cite:`atomic_scattering_factors,henke1993xray` | +-------------------+----------------------------------------------+------+--------------+-------------------------------------------------+ | ``energy`` | Energy of the incident photon ([#f_energy]_) | eV | stored | :cite:`atomic_scattering_factors,henke1993xray` | +-------------------+----------------------------------------------+------+--------------+-------------------------------------------------+ | ``f1`` | Scattering factor f1 ([#f_f1]_) | | stored | :cite:`atomic_scattering_factors,henke1993xray` | +-------------------+----------------------------------------------+------+--------------+-------------------------------------------------+ | ``f2`` | Scattering factor f2 ([#f_f2]_) | | stored | :cite:`atomic_scattering_factors,henke1993xray` | +-------------------+----------------------------------------------+------+--------------+-------------------------------------------------+ Ionization Energies =================== Class: :py:class:`IonizationEnergy ` +---------------------------+-------------------------------------------------------------------------+------+--------------+---------------+ | Attribute name | Description | Unit | Value origin | Citation keys | +===========================+=========================================================================+======+==============+===============+ | ``atomic_number`` | Atomic number of the element | | stored | | +---------------------------+-------------------------------------------------------------------------+------+--------------+---------------+ | ``ground_configuration`` | Ground state electronic configuration | | stored | | +---------------------------+-------------------------------------------------------------------------+------+--------------+---------------+ | ``ground_level`` | Term symbol and *J* value for the largest component in the ground level | | stored | | +---------------------------+-------------------------------------------------------------------------+------+--------------+---------------+ | ``ground_shells`` | Ground state shells | | stored | | +---------------------------+-------------------------------------------------------------------------+------+--------------+---------------+ | ``ion_charge`` | Charge of the ion (degree of ionization relative to neutral atom) | | stored | | +---------------------------+-------------------------------------------------------------------------+------+--------------+---------------+ | ``ionization_energy`` | Ionization energy in eV | eV | stored | | +---------------------------+-------------------------------------------------------------------------+------+--------------+---------------+ | ``ionized_level`` | Configuration, term, and *J* value of the next ionized state | | stored | | +---------------------------+-------------------------------------------------------------------------+------+--------------+---------------+ | ``is_semi_empirical`` | Flag for semi-empirical determination of the ionization energy | | stored | | +---------------------------+-------------------------------------------------------------------------+------+--------------+---------------+ | ``is_theoretical`` | Flag for theoretical determination of the ionization energy | | stored | | +---------------------------+-------------------------------------------------------------------------+------+--------------+---------------+ | ``isoelectonic_sequence`` | Isoelectronic sequence of the species | | stored | | +---------------------------+-------------------------------------------------------------------------+------+--------------+---------------+ | ``references`` | References related to the ionization energies | | stored | | +---------------------------+-------------------------------------------------------------------------+------+--------------+---------------+ | ``species_name`` | Name of the species | | stored | | +---------------------------+-------------------------------------------------------------------------+------+--------------+---------------+ | ``uncertainty`` | Uncertainty in the ionization energy measurement | eV | stored | | +---------------------------+-------------------------------------------------------------------------+------+--------------+---------------+ Ionic Radii =========== Class: :py:class:`IonicRadius ` +--------------------+-----------------------------------------+------+--------------+----------------------------------+ | Attribute name | Description | Unit | Value origin | Citation keys | +====================+=========================================+======+==============+==================================+ | ``atomic_number`` | Atomic number | | stored | :cite:`Shannon1976` | +--------------------+-----------------------------------------+------+--------------+----------------------------------+ | ``charge`` | Charge of the ion | | stored | :cite:`Shannon1976,Lundberg2016` | +--------------------+-----------------------------------------+------+--------------+----------------------------------+ | ``coordination`` | Type of coordination | | stored | :cite:`Shannon1976,Lundberg2016` | +--------------------+-----------------------------------------+------+--------------+----------------------------------+ | ``crystal_radius`` | Crystal radius | pm | stored | :cite:`Shannon1976,Lundberg2016` | +--------------------+-----------------------------------------+------+--------------+----------------------------------+ | ``econf`` | Electronic configuration of the ion | | stored | :cite:`Shannon1976,Lundberg2016` | +--------------------+-----------------------------------------+------+--------------+----------------------------------+ | ``ionic_radius`` | Ionic radius | pm | stored | :cite:`Shannon1976,Lundberg2016` | +--------------------+-----------------------------------------+------+--------------+----------------------------------+ | ``most_reliable`` | Most reliable value (see reference) | | stored | :cite:`Shannon1976` | +--------------------+-----------------------------------------+------+--------------+----------------------------------+ | ``origin`` | Source of the data | | stored | :cite:`Shannon1976` | +--------------------+-----------------------------------------+------+--------------+----------------------------------+ | ``spin`` | Spin state: HS: high spin, LS: low spin | | stored | :cite:`Shannon1976,Lundberg2016` | +--------------------+-----------------------------------------+------+--------------+----------------------------------+ Notes ----- **Ionic radii for Actinoid (III) ions** Ionic radii values for 3\ :sup:`+` Actinoids were with coordination number 9 were taken from :cite:`Lundberg2016`. In addition, ``crystal_radius`` values were computed by adding 14 pm to the ``ionic_radius`` values according to :cite:`Shannon1976`. Oxidation States ================ Class: :py:class:`OxidationState ` +---------------------+--------------------------------------------------------------------------+------+--------------+---------------------------+ | Attribute name | Description | Unit | Value origin | Citation keys | +=====================+==========================================================================+======+==============+===========================+ | ``atomic_number`` | Atomic number | | stored | :cite:`enwiki:1102394064` | +---------------------+--------------------------------------------------------------------------+------+--------------+---------------------------+ | ``category`` | Either `main` or `extended` flag to indicate the type of oxidation state | | stored | :cite:`enwiki:1102394064` | +---------------------+--------------------------------------------------------------------------+------+--------------+---------------------------+ | ``oxidation_state`` | Oxidation state | | stored | :cite:`enwiki:1102394064` | +---------------------+--------------------------------------------------------------------------+------+--------------+---------------------------+ Phase Transitions ================= Class: :py:class:`PhaseTransition ` +------------------------------+---------------------------------------------------------------------------------------------------------------------------------+------+--------------+-----------------------+ | Attribute name | Description | Unit | Value origin | Citation keys | +==============================+=================================================================================================================================+======+==============+=======================+ | ``allotrope`` | Allotrope name | | stored | :cite:`haynes2016crc` | +------------------------------+---------------------------------------------------------------------------------------------------------------------------------+------+--------------+-----------------------+ | ``atomic_number`` | Atomic number | | stored | | +------------------------------+---------------------------------------------------------------------------------------------------------------------------------+------+--------------+-----------------------+ | ``boiling_point`` | Boiling point | K | stored | :cite:`haynes2016crc` | +------------------------------+---------------------------------------------------------------------------------------------------------------------------------+------+--------------+-----------------------+ | ``critical_pressure`` | Critical pressure | MPa | stored | :cite:`haynes2016crc` | +------------------------------+---------------------------------------------------------------------------------------------------------------------------------+------+--------------+-----------------------+ | ``critical_temperature`` | Critical temperature | K | stored | :cite:`haynes2016crc` | +------------------------------+---------------------------------------------------------------------------------------------------------------------------------+------+--------------+-----------------------+ | ``is_sublimation_point`` | Indicates that boiling_point marks a sublimation point, where the vapor pressure of the solid phase reaches 101.325 kPa (1 atm) | | stored | :cite:`haynes2016crc` | +------------------------------+---------------------------------------------------------------------------------------------------------------------------------+------+--------------+-----------------------+ | ``is_transition`` | Indicates that melting_point marks the temperature of the transition to the crystalline form immediately below that entry | | stored | :cite:`haynes2016crc` | +------------------------------+---------------------------------------------------------------------------------------------------------------------------------+------+--------------+-----------------------+ | ``melting_point`` | Melting point at 101.325 kPa pressure ([#f_melting_point]_) | K | stored | :cite:`haynes2016crc` | +------------------------------+---------------------------------------------------------------------------------------------------------------------------------+------+--------------+-----------------------+ | ``triple_point_pressure`` | Pressure in kPa of the triple point | kPa | stored | :cite:`haynes2016crc` | +------------------------------+---------------------------------------------------------------------------------------------------------------------------------+------+--------------+-----------------------+ | ``triple_point_temperature`` | Temperature in K of the triple point | K | stored | :cite:`haynes2016crc` | +------------------------------+---------------------------------------------------------------------------------------------------------------------------------+------+--------------+-----------------------+ Screening Constants =================== Class: :py:class:`ScreeningConstant ` +-------------------+--------------------------------+------+--------------+-----------------------------------+ | Attribute name | Description | Unit | Value origin | Citation keys | +===================+================================+======+==============+===================================+ | ``atomic_number`` | Atomic number | | stored | :cite:`Clementi1963,Clementi1967` | +-------------------+--------------------------------+------+--------------+-----------------------------------+ | ``n`` | Principal quantum number | | stored | :cite:`Clementi1963,Clementi1967` | +-------------------+--------------------------------+------+--------------+-----------------------------------+ | ``s`` | Subshell label, (s, p, d, ...) | | stored | :cite:`Clementi1963,Clementi1967` | +-------------------+--------------------------------+------+--------------+-----------------------------------+ | ``screening`` | Screening constant | | stored | :cite:`Clementi1963,Clementi1967` | +-------------------+--------------------------------+------+--------------+-----------------------------------+ .. rubric:: Data Footnotes .. [#f_atomic_weight] **atomic_weight** Atomic weights and their uncertainties were retrieved mainly from ref. :cite:`iupac-weights`. For elements whose values were given as ranges the *conventional atomic weights* from Table 3 in ref. :cite:`Meija2016` were taken. For radioactive elements the standard approach was adopted where the weight is taken as the mass number of the most stable isotope. The data was obtained from `CIAAW page on radioactive elements `_. In cases where two isotopes were specified the one with the smaller standard deviation was chosen. In case of Tc and Pm relative weights of their isotopes were used, for Tc isotope 98, and for Pm isotope 145 were taken from `CIAAW `_. .. [#f_covalent_radius_cordero] **covalent_radius_cordero** In order to have a more homogeneous data for covalent radii taken from ref. :cite:`Cordero2008` the values for 3 different valences for C, also the low and high spin values for Mn, Fe Co, were respectively averaged. .. [#f_density] **density** Density values for solids and liquids are always in units of grams per cubic centimeter and can be assumed to refer to temperatures near room temperature unless otherwise stated. Values for gases are the calculated ideal gas densities at 25°C and 101.325 kPa. Original values for gasses are converted from g/L to g/cm\ :sup:`3`. For elements where several allotropes exist, the density corresponding to the most abundant are reported (for full list refer to :cite:`haynes2014crc`), namely: - Antimony (gray) - Berkelium (α form) - Carbon (graphite) - Phosphorus (white) - Selenium (gray) - Sulfur (rhombic) - Tin (white) For elements where experimental data is not available, theoretical estimates taken from :cite:`enwiki:1039678864` are used, namely for: - Astatine - Francium - Einsteinium - Fermium - Mendelevium - Nobelium - Lawrencium - Rutherfordium - Dubnium - Seaborgium - Bohrium - Hassium - Meitnerium - Darmstadtium - Roentgenium - Copernicium - Nihonium - Flerovium - Moscovium - Livermorium - Tennessine - Oganesson .. [#f_electron_affinity] **electron_affinity** Electron affinities were taken from :cite:`haynes2014crc` for the elements for which the data was available. For He, Be, N, Ar and Xe affinities were taken from :cite:`Andersen2004` where they were specified for metastable ions and therefore the values are negative. Updates - Electron affinity of niobium was taken from :cite:`Luo2016`. - Electron affinity of cobalt was taken from :cite:`Chen2016a`. - Electron affinity of lead was taken from :cite:`Chen2016`. .. [#f_electronegativity_allen] **electronegativity_allen** The values of configurational energies from refs. :cite:`Mann2000a` and :cite:`Mann2000` were taken as reported in eV without converting to Pauling units. .. [#f_energy] **energy** specific data references available at cited data source .. [#f_evaporation_heat] **evaporation_heat** - H: evaporation heat of H-H - F: evaporation heat of F-F - Cl: evaporation heat of Cl-Cl - Br: evaporation heat of Br-Br - I: evaporation heat of I-I .. [#f_f1] **f1** specific data references available at cited data source .. [#f_f2] **f2** specific data references available at cited data source .. [#f_fusion_heat] **fusion_heat** - H: fusion heat of H-H - F: fusion heat of F-F - Cl: fusion heat of Cl-Cl - Br: fusion heat of Br-Br - I: fusion heat of I-I .. [#f_g_factor] **g_factor** Original data taken from :cite:`Stone2014` and updated with the data from :cite:`Stone2019table` for all ground state isotopes. .. [#f_half_life_unit] **half_life_unit** 1 year = 365.2422 days = 31 556 926 sec .. [#f_melting_point] **melting_point** Melting points for carbon from the original source are not included since they are not at standard pressure .. [#f_mendeleev_number] **mendeleev_number** Mendeleev numbers were sourced from :cite:`Villars2004` but the range was extended to cover the whole periodic table following the prescription in the article of increasing the numbers going from top to bottom in each group and group by group from left to right in the periodic table. .. [#f_price_per_kg] **price_per_kg** In cases where a range was provided in the source, the lower value was used. In cases of multiple isotopes the lower priced isotope's price was used. .. [#f_quadrupole_moment] **quadrupole_moment** Original data taken from :cite:`Stone2013` and updated with the data from :cite:`Stone2021table` for all ground state isotopes. .. [#f_sconst] **sconst** The screening constants were calculated according to the following formula .. math:: \sigma_{n,l,m} = Z - n\cdot\zeta_{n,l,m} where :math:`n` is the principal quantum number, :math:`Z` is the atomic number, :math:`\sigma_{n,l,m}` is the screening constant, :math:`\zeta_{n,l,m}` is the optimized exponent from :cite:`Clementi1963,Clementi1967`. For elements Nb, Mo, Ru, Rh, Pd and Ag the exponent values corresponding to the ground state electronic configuration were taken (entries with superscript `a` in Table II in :cite:`Clementi1967`). For elements La, Pr, Nd and Pm two exponent were reported for 4f shell denoted 4f and 4f' in :cite:`Clementi1967`. The value corresponding to 4f were used since according to the authors these are the dominant ones. .. [#f_vdw_radius_alvarez] **vdw_radius_alvarez** The bulk of the radii data was taken from Ref. :cite:`Alvarez2013`, but the radii for noble gasses were updated according to the values in Ref. :cite:`Vogt2014`.