Quick start

This simple tutorial will illustrate the basic capabilities of the package.

Table of Contents

Basic interactive usage

Getting single elements

The simplest way of accessing the elements is importing them directly from mendeleev by symbols

[1]:

from mendeleev import Si, Fe, O

print("Si's name: ", Si.name)
print("Fe's atomic number:", Fe.atomic_number)
print("O's atomic weight: ", O.atomic_weight)

Si's name:  Silicon
Fe's atomic number: 26
O's atomic weight:  15.999

An alternative interface to the data is through the element function that returns a single Element object or a list of Element object depending on the arguments.

The function can be imported directly from the mendeleev package

[2]:

from mendeleev import element

The element method accepts unique identifiers: atomic number, atomic symbol or element’s name in English. To retrieve the entries on Silicon by symbol type

[3]:

si = element("Si")

[4]:

si

[4]:

<Element(abundance_crust=282000.0, abundance_sea=2.2, atomic_number=14, atomic_radius=110.0, atomic_radius_rahm=231.99999999999997, atomic_weight=28.085, atomic_weight_uncertainty=None, block='p', c6=305.0, c6_gb=308.0, cas='7440-21-3', covalent_radius_bragg=117.0, covalent_radius_cordero=111.00000000000001, covalent_radius_pyykko=115.99999999999999, covalent_radius_pyykko_double=107.0, covalent_radius_pyykko_triple=102.0, cpk_color='#daa520', density=2.3296, description="Metalloid element belonging to group 14 of the periodic table. It is the second most abundant element in the Earth's crust, making up 25.7% of it by weight. Chemically less reactive than carbon. First identified by Lavoisier in 1787 and first isolated in 1823 by Berzelius.", dipole_polarizability=37.3, dipole_polarizability_unc=0.7, discoverers='Jöns Berzelius', discovery_location='Sweden', discovery_year=1824, ec=<ElectronicConfiguration(conf="1s2 2s2 2p6 3s2 3p2")>, econf='[Ne] 3s2 3p2', electron_affinity=1.3895211, en_allen=11.33, en_ghosh=0.178503, en_gunnarsson_lundqvist=4.91, en_miedema=4.7, en_mullay=1.91, en_pauling=1.9, en_robles_bartolotti=4.39, evaporation_heat=383.0, fusion_heat=50.6, gas_basicity=814.1, geochemical_class='major', glawe_number=85, goldschmidt_class='litophile', group_id=14, heat_of_formation=450.0, is_monoisotopic=None, is_radioactive=False, jmol_color='#f0c8a0', lattice_constant=5.43, lattice_structure='DIA', mendeleev_number=88, metallic_radius=117.0, metallic_radius_c12=138.0, miedema_electron_density=3.38, miedema_molar_volume=8.6, molar_heat_capacity=19.99, molcas_gv_color='#f0c8a0', name='Silicon', name_origin='Latin: silex, silicus, (flint).', period=3, pettifor_number=85, political_stability_of_top_producer=None, political_stability_of_top_reserve_holder=None, price_per_kg=1.7, production_concentration=None, proton_affinity=837.0, recycling_rate=None, relative_supply_risk=None, reserve_distribution=None, sources='Makes up major portion of clay, granite, quartz (SiO2), and sand. Commercial production depends on a reaction between sand (SiO2) and carbon at a temperature of around 2200 °C.', specific_heat_capacity=0.712, substitutability=None, symbol='Si', thermal_conductivity=149.0, top_3_producers=None, top_3_reserve_holders=None, uses='Used in glass as silicon dioxide (SiO2). Silicon carbide (SiC) is one of the hardest substances known and used in polishing. Also the crystalline form is used in semiconductors.', vdw_radius=210.0, vdw_radius_alvarez=219.0, vdw_radius_batsanov=210.0, vdw_radius_bondi=210.0, vdw_radius_dreiding=426.99999999999994, vdw_radius_mm3=229.0, vdw_radius_rt=None, vdw_radius_truhlar=None, vdw_radius_uff=429.5, group=Group[...], _ionization_energies=IonizationEnergy[...], _oxidation_states=OxidationState[...], _series=Series[...], ionic_radii=IonicRadius[...], isotopes=Isotope[...], phase_transitions=PhaseTransition[...], scattering_factors=ScatteringFactor[...], screening_constants=ScreeningConstant[...])>

Similarly to access the data by atomic number or element names type

[5]:

al = element(13)
print(al.name)

Aluminum

[6]:

o = element("Oxygen")
print(o.atomic_number)

8

Getting list of elements

The element method also accepts list or tuple of identifiers and then returns a list of Element objects

[7]:

c, h, o = element(["C", "Hydrogen", 8])
print(c.name, h.name, o.name)

Carbon Hydrogen Oxygen

Extended attributes

Next to simple attributes returning str, int or float, there are extended attributes

  • oxistates, returns a list of oxidation states

  • ionenergies, returns a dictionary of ionization energies

  • isotopes, returns a list of Isotope objects

  • ionic_radii returns a list of IonicRadius objects

  • ec, electronic configuration object

Oxidation states

oxistates returns a list of most common oxidation states for a given element

[8]:

fe = element("Fe")
print(fe.oxistates)

[2, 3]

Ionization energies

The ionenergies returns a dictionary with ionization energies in eV as values and degrees of ionization as keys

[9]:

o = element("O")
o.ionenergies

[9]:

{1: 13.618055,
 2: 35.12112,
 3: 54.93554,
 4: 77.4135,
 5: 113.899,
 6: 138.1189,
 7: 739.32697,
 8: 871.4099138}

Isotopes

The isotopes attribute returns a list of Isotope objects with the following attributes per isotope

  • abundance

  • abundance_uncertainty

  • atomic_number

  • discovery_year

  • g_factor

  • g_factor_uncertainty

  • half_life

  • half_life_uncertainty

  • half_life_unit

  • is_radioactive

  • mass

  • mass_number

  • mass_uncertainty

  • parity

  • quadrupole_moment

  • quadrupole_moment_uncertainty

  • spin

[10]:

print(
    "{0:^4s} {1:^4s} {2:^10s} {3:8s} {4:6s} {5:5s}\n{6}".format(
        "AN", "MN", "Mass", "Unc.", "Abu.", "Rad.", "-" * 42
    )
)
for iso in fe.isotopes:
    print(
        "{0:4d} {1:4d} {2:10.5f} {3:8.2e} {4:} {5:}".format(
            iso.atomic_number,
            iso.mass_number,
            iso.mass,
            iso.mass_uncertainty,
            iso.abundance,
            iso.is_radioactive,
        )
    )

 AN   MN     Mass    Unc.     Abu.   Rad.
------------------------------------------
  26   45   45.01547 3.04e-04 None True
  26   46   46.00130 3.22e-04 None True
  26   47   46.99235 5.37e-04 None True
  26   48   47.98067 9.90e-05 None True
  26   49   48.97343 2.60e-05 None True
  26   50   49.96299 9.00e-06 None True
  26   51   50.95686 1.50e-06 None True
  26   52   51.94811 1.92e-07 None True
  26   53   52.94531 1.79e-06 None True
  26   54   53.93961 3.68e-07 5.845 False
  26   55   54.93829 3.30e-07 None True
  26   56   55.93494 2.87e-07 91.754 False
  26   57   56.93539 2.87e-07 2.119 False
  26   58   57.93327 3.39e-07 0.282 False
  26   59   58.93487 3.54e-07 None True
  26   60   59.93407 3.66e-06 None True
  26   61   60.93675 2.80e-06 None True
  26   62   61.93679 3.00e-06 None True
  26   63   62.94027 4.62e-06 None True
  26   64   63.94099 5.39e-06 None True
  26   65   64.94502 5.49e-06 None True
  26   66   65.94625 4.40e-06 None True
  26   67   66.95093 4.10e-06 None True
  26   68   67.95288 2.07e-04 None True
  26   69   68.95792 2.15e-04 None True
  26   70   69.96040 3.22e-04 None True
  26   71   70.96572 4.29e-04 None True
  26   72   71.96860 5.37e-04 None True
  26   73   72.97425 5.37e-04 None True
  26   74   73.97782 5.37e-04 None True
  26   75   74.98422 6.44e-04 None True
  26   76   75.98863 6.44e-04 None True

Accessing isotopes

Similarly to element function that can be used to fetch specific isotopes by:

  • atomic_number and mass_number or

  • symbol and mass_number

[11]:

from mendeleev import isotope

[12]:

isotope("Fe", mass_number=57)

[12]:

<Isotope(abundance=2.119, abundance_uncertainty=0.029, atomic_number=26, discovery_year=1935, g_factor=0.1812800019979477, g_factor_uncertainty=0.0001399999891873449, half_life=None, half_life_uncertainty=None, half_life_unit=None, id=523, is_radioactive=False, mass=56.93539195, mass_number=57, mass_uncertainty=2.87e-07, parity='-', quadrupole_moment=0.0, quadrupole_moment_uncertainty=0.0, spin='1/2', element=Element[...], decay_modes=IsotopeDecayMode[...])>

[13]:

# tritium
isotope(1, 3)

[13]:

<Isotope(abundance=None, abundance_uncertainty=None, atomic_number=1, discovery_year=1934, g_factor=5.957924842834473, g_factor_uncertainty=2.799999876401671e-08, half_life=12.32, half_life_uncertainty=0.02, half_life_unit='year', id=3, is_radioactive=True, mass=3.01604928132, mass_number=3, mass_uncertainty=8e-11, parity='+', quadrupole_moment=0.0, quadrupole_moment_uncertainty=0.0, spin='1/2', element=Element[...], decay_modes=IsotopeDecayMode[...])>

Radioactive isotopes can have multiple decay modes and that data is available as decay_modes attrobute for each Isotope

[14]:

isotope("Li", 11).decay_modes

[14]:

[<IsotopeDecayMode(id=40, intensity=100.0, is_allowed_not_observed=None, is_observed_intensity_unknown=None, isotope_id=39, mode='B-', relation='=')>,
 <IsotopeDecayMode(id=41, intensity=86.3, is_allowed_not_observed=None, is_observed_intensity_unknown=None, isotope_id=39, mode='B-n', relation='=')>,
 <IsotopeDecayMode(id=42, intensity=4.1, is_allowed_not_observed=None, is_observed_intensity_unknown=None, isotope_id=39, mode='2n', relation='=')>,
 <IsotopeDecayMode(id=43, intensity=1.9, is_allowed_not_observed=None, is_observed_intensity_unknown=None, isotope_id=39, mode='3n', relation='=')>,
 <IsotopeDecayMode(id=44, intensity=1.7, is_allowed_not_observed=None, is_observed_intensity_unknown=None, isotope_id=39, mode='B-A', relation='=')>,
 <IsotopeDecayMode(id=45, intensity=0.013, is_allowed_not_observed=None, is_observed_intensity_unknown=None, isotope_id=39, mode='B-d', relation='=')>,
 <IsotopeDecayMode(id=46, intensity=0.0093, is_allowed_not_observed=None, is_observed_intensity_unknown=None, isotope_id=39, mode='B-t', relation='=')>]

Ionic radii

Another composite attribute is ionic_radii which returns a list of IonicRadius object with the following attributes

  • atomic_number, atomic number of the ion

  • charge, charge of the ion

  • econf, electronic configuration of the ion

  • coordination, coordination type of the ion

  • spin, spin state of the ion (HS or LS)

  • crystal_radius, crystal radius in pm

  • ionic_radius, ionic radius in pm

  • origin, source of the data

  • most_reliable, recommended value, (see the original paper for more information)

[15]:

for ir in fe.ionic_radii:
    print(ir)

charge=   2, coordination=IV   , crystal_radius=77.000, ionic_radius=63.000
charge=   2, coordination=IVSQ , crystal_radius=78.000, ionic_radius=64.000
charge=   2, coordination=VI   , crystal_radius=75.000, ionic_radius=61.000
charge=   2, coordination=VI   , crystal_radius=92.000, ionic_radius=78.000
charge=   2, coordination=VIII , crystal_radius=106.000, ionic_radius=92.000
charge=   3, coordination=IV   , crystal_radius=63.000, ionic_radius=49.000
charge=   3, coordination=V    , crystal_radius=72.000, ionic_radius=58.000
charge=   3, coordination=VI   , crystal_radius=69.000, ionic_radius=55.000
charge=   3, coordination=VI   , crystal_radius=78.500, ionic_radius=64.500
charge=   3, coordination=VIII , crystal_radius=92.000, ionic_radius=78.000
charge=   4, coordination=VI   , crystal_radius=72.500, ionic_radius=58.500
charge=   6, coordination=IV   , crystal_radius=39.000, ionic_radius=25.000

Useful functions for calculating properties

Next to stored attributes there is a number of useful functions

[16]:

si = element("Si")

[17]:

# get the number of valence electrons
si.nvalence()

[17]:

4

[18]:

# calculate softness for an ion
si.softness(charge=2)

[18]:

0.05831872935152488

[19]:

# calcualte hardness for an ion
si.hardness(charge=4)

[19]:

60.812605

[20]:

# calculate the effective nuclear charge for a subshell using Slater's rules
si.zeff(n=3, o="s")

[20]:

4.149999999999999

[21]:

# calculate the effective nuclear charge for a subshell using Clemneti's and Raimondi's exponents
si.zeff(n=3, o="s", method="clementi")

[21]:

4.9032

Electronegativity

Currently there are 9 electronagativity scales implemented that can me accessed though the common electronegativity method, the scales are:

  • allen

  • allred-rochow

  • cottrell-sutton

  • ghosh

  • gordy

  • li-xue

  • martynov-batsanov

  • mulliken

  • nagle

  • pauling

  • sanderson

More information can be found in the documentation.

[22]:

si.electronegativity(scale="pauling")

[22]:

1.9

[23]:

si.electronegativity(scale="allen")

[23]:

11.33

[24]:

# calculate mulliken electronegativity for a neutral atom or ion
si.electronegativity(scale="mulliken", charge=1)

[24]:

12.248764999999999