Data¶
To find out how to fetch data in bulk, check out the documentation about data access.
Elements¶
The followig data are currently available:
Name |
Type |
Comment |
Unit |
Data Source |
---|---|---|---|---|
abundance_crust |
float |
Abundance in the Earth’s crust |
mg/kg |
[22] |
abundance_sea |
float |
Abundance in the seas |
mg/L |
[22] |
annotation |
str |
Annotations regarding the data |
||
atomic_number |
int |
Atomic number |
||
atomic_radius |
float |
Atomic radius |
pm |
[49] |
atomic_radius_rahm |
float |
Atomic radius by Rahm et al. |
pm |
|
atomic_volume |
float |
Atomic volume |
cm3/mol |
|
atomic_weight |
float |
Atomic weight1 |
||
atomic_weight_uncertainty |
float |
Atomic weight uncertainty1 |
||
block |
str |
Block in periodic table |
||
boiling_point |
float |
Boiling temperature |
K |
|
c6 |
float |
C_6 dispersion coefficient in a.u. |
a.u. |
|
c6_gb |
float |
C_6 dispersion coefficient in a.u. (Gould & Bučko) |
a.u. |
[21] |
cas |
str |
Chemical Abstracts Serice identifier |
||
covalent_radius_bragg |
float |
Covalent radius by Bragg |
pm |
[10] |
covalent_radius_cordero |
float |
Covalent radius by Cerdero et al.2 |
pm |
[16] |
covalent_radius_pyykko |
float |
Single bond covalent radius by Pyykko et al. |
pm |
[39] |
covalent_radius_pyykko_double |
float |
Double bond covalent radius by Pyykko et al. |
pm |
[38] |
covalent_radius_pyykko_triple |
float |
Triple bond covalent radius by Pyykko et al. |
pm |
[40] |
cpk_color |
str |
Element color in CPK convention |
HEX |
[57] |
density |
float |
Density at 295K10 |
g/cm3 |
|
description |
str |
Short description of the element |
||
dipole_polarizability |
float |
Dipole polarizability |
a.u. |
[47] |
dipole_polarizability_unc |
float |
Dipole polarizability uncertainty |
a.u. |
[47] |
discoverers |
str |
The discoverers of the element |
||
discovery_location |
str |
The location where the element was discovered |
||
dipole_year |
int |
The year the element was discovered |
||
electron_affinity |
float |
Electron affinity3 |
eV |
|
electrons |
int |
Number of electrons |
||
electrophilicity |
float |
Electrophilicity index |
eV |
[35] |
en_allen |
float |
Allen’s scale of electronegativity4 |
eV |
|
en_ghosh |
float |
Ghosh’s scale of electronegativity |
[18] |
|
en_mulliken |
float |
Mulliken’s scale of electronegativity |
eV |
[33] |
en_pauling |
float |
Pauling’s scale of electronegativity |
[22] |
|
econf |
str |
Ground state electron configuration |
||
evaporation_heat |
float |
Evaporation heat |
kJ/mol |
|
fusion_heat |
float |
Fusion heat |
kJ/mol |
|
gas_basicity |
float |
Gas basicity |
kJ/mol |
[22] |
geochemical_class |
str |
Geochemical classification |
[55] |
|
glawe_number |
int |
Glawe’s number (scale) |
[19] |
|
goldschmidt_class |
str |
Goldschmidt classification |
||
group |
int |
Group in periodic table |
||
heat_of_formation |
float |
Heat of formation |
kJ/mol |
[22] |
ionenergy |
tuple |
Ionization energies |
eV |
[23] |
ionic_radii |
list |
Ionic and crystal radii in pm9 |
pm |
|
is_monoisotopic |
bool |
Is the element monoisotopic |
||
is_radioactive |
bool |
Is the element radioactive |
||
isotopes |
list |
Isotopes |
||
jmol_color |
str |
Element color in Jmol convention |
HEX |
[61] |
lattice_constant |
float |
Lattice constant |
Angstrom |
|
lattice_structure |
str |
Lattice structure code |
||
mass_number |
int |
Mass number (most abundant isotope) |
||
melting_point |
float |
Melting temperature |
K |
|
mendeleev_number |
int |
Mendeleev’s number5 |
||
metallic_radius |
float |
Single-bond metallic radius |
pm |
[1] |
metallic_radius_c12 |
float |
Metallic radius with 12 nearest neighbors |
pm |
[1] |
molar_heat_capacity |
float |
Molar heat capacity @ 25 C, 1 bar |
J/(mol K) |
[22] |
molcas_gv_color |
str |
Element color in MOCAS GV convention |
HEX |
[62] |
name |
str |
Name in English |
||
name_origin |
str |
Origin of the name |
||
neutrons |
int |
Number of neutrons (most abundant isotope) |
||
oxistates |
list |
Oxidation states |
||
period |
int |
Period in periodic table |
||
pettifor_number |
float |
Pettifor scale |
[37] |
|
proton_affinity |
float |
Proton affinity |
kJ/mol |
[22] |
protons |
int |
Number of protons |
||
sconst |
float |
Nuclear charge screening constants6 |
||
series |
int |
Index to chemical series |
||
sources |
str |
Sources of the element |
||
specific_heat_capacity |
float |
Specific heat capacity @ 25 C, 1 bar |
J/(g K) |
[22] |
symbol |
str |
Chemical symbol |
||
thermal_conductivity |
float |
Thermal conductivity @25 C |
W/(m K) |
|
uses |
str |
Applications of the element |
||
vdw_radius |
float |
Van der Waals radius |
pm |
[22] |
vdw_radius_alvarez |
float |
Van der Waals radius according to Alvarez7 |
pm |
|
vdw_radius_batsanov |
float |
Van der Waals radius according to Batsanov |
pm |
[8] |
vdw_radius_bondi |
float |
Van der Waals radius according to Bondi |
pm |
[9] |
vdw_radius_dreiding |
float |
Van der Waals radius from the DREIDING FF |
pm |
[31] |
vdw_radius_mm3 |
float |
Van der Waals radius from the MM3 FF |
pm |
[3] |
vdw_radius_rt |
float |
Van der Waals radius according to Rowland and Taylor |
pm |
[44] |
vdw_radius_truhlar |
float |
Van der Waals radius according to Truhlar |
pm |
[30] |
vdw_radius_uff |
float |
Van der Waals radius from the UFF |
pm |
[43] |
Isotopes¶
Name |
Type |
Comment |
Unit |
Data Source |
---|---|---|---|---|
abundance |
float |
Relative Abundance |
[59] |
|
g_factor |
float |
Nuclear g-factor8 |
[51] |
|
half_life |
float |
Half life of the isotope |
[32] |
|
half_life_unit |
str |
Unit in which the half life is given |
[32] |
|
is_radioactive |
bool |
Is the isotope radioactive |
[58] |
|
mass |
float |
Atomic mass |
Da |
[58] |
mass_number |
int |
Mass number of the isotope |
[58] |
|
mass_uncertainty |
float |
Uncertainty of the atomic mass |
[58] |
|
spin |
float |
Nuclear spin quantum number |
||
quadrupole_moment |
float |
Nuclear electric quadrupole moment8 |
b [100 fm2] |
[50] |
Data Footnotes
- 1(1,2)
Atomic Weights
Atomic weights and their uncertainties were retrieved mainly from ref. [60]. For elements whose values were given as ranges the conventional atomic weights from Table 3 in ref. [32] 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.
- 2
Covalent Radius by Cordero et al.
In order to have a more homogeneous data for covalent radii taken from ref. [16] the values for 3 different valences for C, also the low and high spin values for Mn, Fe Co, were respectively averaged.
- 3
Electron affinity
Electron affinities were taken from [22] for the elements for which the data was available. For He, Be, N, Ar and Xe affinities were taken from [6] where they were specified for metastable ions and therefore the values are negative.
Updates
- 4
Allen’s configuration energies
The values of configurational energies from refs. [28] and [29] were taken as reported in eV without converting to Pauling units.
- 5
Mendeleev numbers
Mendeleev numbers were mostly taken from [53] 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.
- 6
Nuclear charge screening constants
The screening constants were calculated according to the following formula
\[\sigma_{n,l,m} = Z - n\cdot\zeta_{n,l,m}\]where \(n\) is the principal quantum number, \(Z\) is the atomic number, \(\sigma_{n,l,m}\) is the screening constant, \(\zeta_{n,l,m}\) is the optimized exponent from [14, 15].
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 [15]).
For elements La, Pr, Nd and Pm two exponent were reported for 4f shell denoted 4f and 4f’ in [15]. The value corresponding to 4f were used since according to the authors these are the dominant ones.
- 7
van der Waals radii according to Alvarez
The bulk of the radii data was taken from Ref. [5], but the radii for noble gasses were update according to the values in Ref. [54].
- 8(1,2)
Isotope g-factors and quadrupole moments
The data regarding g-factors and electric quadrupole moments was parsed from easyspin webpage (accessed 25.01.2017) where additional notes are mentioned:
Typo for Rh-103: Moment is factor of 10 too large
237Np, 239Pu, 243Am magnetic moment data from [22], section 11-2
In quadrupole moment data - a typo for Ac-227: sign should be +
- 9
Ionic radii for Actinoid (III) ions
Ionic radii values for 3+ Actinoids were with coordination number 9 were taken from [26]. In addition
crystal_radius
values were computed by adding 14 pm to theionic_radius
values according to [48].- 10
Densities
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/cm3.
For elements where several allotropes exist, the density corresponding to the most abundand are reported (for full list refer to [22]), 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 [63] 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