def __init__(self, symbol):
self.symbol = "%s" % symbol
d = _pt_data[symbol]
# Store key variables for quick access
self.Z = d["Atomic no"]
self.X = d.get("X", 0)
for a in ["mendeleev_no", "electrical_resistivity",
"velocity_of_sound", "reflectivity",
"refractive_index", "poissons_ratio", "molar_volume",
"electronic_structure", "thermal_conductivity",
"boiling_point", "melting_point",
"critical_temperature", "superconduction_temperature",
"liquid_range", "bulk_modulus", "youngs_modulus",
"brinell_hardness", "rigidity_modulus",
"mineral_hardness", "vickers_hardness",
"density_of_solid", "atomic_radius_calculated",
"van_der_waals_radius",
"coefficient_of_linear_thermal_expansion"]:
kstr = a.capitalize().replace("_", " ")
val = d.get(kstr, None)
if str(val).startswith("no data"):
val = None
setattr(self, a, val)
if str(d.get("Atomic radius", "no data")).startswith("no data"):
self.atomic_radius = None
else:
self.atomic_radius = Length(d["Atomic radius"], "ang")
self.atomic_mass = Mass(d["Atomic mass"], "amu")
self._data = d
def weight(self):
"""
Total molecular weight of Composition
"""
return Mass(
sum([amount * el.atomic_mass for el, amount in self.items()]),
"amu")
def __init__(self, symbol):
self.symbol = "%s" % symbol
d = _pt_data[symbol]
# Store key variables for quick access
self.Z = d["Atomic no"]
self.X = d.get("X", 0)
for a in [
"mendeleev_no", "electrical_resistivity", "velocity_of_sound",
"reflectivity", "refractive_index", "poissons_ratio",
"molar_volume", "electronic_structure", "thermal_conductivity",
"boiling_point", "melting_point", "critical_temperature",
"superconduction_temperature", "liquid_range", "bulk_modulus",
"youngs_modulus", "brinell_hardness", "rigidity_modulus",
"mineral_hardness", "vickers_hardness", "density_of_solid",
"atomic_radius_calculated", "van_der_waals_radius",
"coefficient_of_linear_thermal_expansion"
]:
kstr = a.capitalize().replace("_", " ")
val = d.get(kstr, None)
if str(val).startswith("no data"):
val = None
else:
try:
val = float(val)
except ValueError:
toks_nobracket = re.sub(r'\(.*\)', "", val)
toks = toks_nobracket.replace("about",
"").strip().split(" ", 1)
if len(toks) == 2:
try:
if "10<sup>" in toks[1]:
base_power = re.findall(r'([+-]?\d+)', toks[1])
factor = "e" + base_power[1]
toks[0] += factor
if a == "electrical_resistivity":
unit = "ohm m"
elif a == "coefficient_of_linear_thermal_expansion":
unit = "K^-1"
else:
unit = toks[1]
val = FloatWithUnit(toks[0], unit)
else:
unit = toks[1].replace("<sup>", "^").replace(
"</sup>", "").replace("Ω", "ohm")
units = Unit(unit)
if set(units.keys()).issubset(
SUPPORTED_UNIT_NAMES):
val = FloatWithUnit(toks[0], unit)
except ValueError as ex:
# Ignore error. val will just remain a string.
pass
setattr(self, a, val)
if str(d.get("Atomic radius", "no data")).startswith("no data"):
self.atomic_radius = None
else:
self.atomic_radius = Length(d["Atomic radius"], "ang")
self.atomic_mass = Mass(d["Atomic mass"], "amu")
self._data = d
def test_compound_operations(self):
g = 10 * Length(1, "m") / (Time(1, "s") ** 2)
e = Mass(1, "kg") * g * Length(1, "m")
self.assertEqual(str(e), "10.0 N m")
form_e = FloatWithUnit(10, unit="kJ mol^-1")
self.assertEqual(str(form_e.to("eV atom^-1")), "0.103642691905 eV atom^-1")
self.assertRaises(UnitError, form_e.to, "m s^-1")
a = FloatWithUnit(1.0, "Ha^3")
self.assertEqual(str(a.to("J^3")), "8.28672661615e-53 J^3")
a = FloatWithUnit(1.0, "Ha bohr^-2")
self.assertEqual(str(a.to("J m^-2")), "1556.89291457 J m^-2")
def __init__(self, symbol):
self.symbol = "%s" % symbol
d = _pt_data[symbol]
# Store key variables for quick access
self.Z = d["Atomic no"]
at_r = d.get("Atomic radius", "no data")
if str(at_r).startswith("no data"):
self.atomic_radius = None
else:
self.atomic_radius = Length(at_r, "ang")
self.atomic_mass = Mass(d["Atomic mass"], "amu")
self._data = d
def test_compound_operations(self):
g = 10 * Length(1, "m") / (Time(1, "s")**2)
e = Mass(1, "kg") * g * Length(1, "m")
self.assertEqual(str(e), "10.0 N m")
form_e = FloatWithUnit(10, unit="kJ mol^-1").to("eV atom^-1")
self.assertAlmostEqual(float(form_e), 0.103642691905)
self.assertEqual(str(form_e.unit), "eV atom^-1")
self.assertRaises(UnitError, form_e.to, "m s^-1")
a = FloatWithUnit(1.0, "Ha^3")
b = a.to("J^3")
self.assertAlmostEqual(b, 8.28672661615e-53)
self.assertEqual(str(b.unit), "J^3")
a = FloatWithUnit(1.0, "Ha bohr^-2")
b = a.to("J m^-2")
self.assertAlmostEqual(b, 1556.893078472351)
self.assertEqual(str(b.unit), "J m^-2")
def __init__(self, symbol: str):
"""
Basic immutable element object with all relevant properties.
Only one instance of Element for each symbol is stored after creation,
ensuring that a particular element behaves like a singleton. For all
attributes, missing data (i.e., data for which is not available) is
represented by a None unless otherwise stated.
Args:
symbol (str): Element symbol, e.g., "H", "Fe"
.. attribute:: Z
Atomic number
.. attribute:: symbol
Element symbol
.. attribute:: X
Pauling electronegativity. Elements without an electronegativity
number are assigned a value of zero by default.
.. attribute:: number
Alternative attribute for atomic number
.. attribute:: max_oxidation_state
Maximum oxidation state for element
.. attribute:: min_oxidation_state
Minimum oxidation state for element
.. attribute:: oxidation_states
Tuple of all known oxidation states
.. attribute:: common_oxidation_states
Tuple of all common oxidation states
.. attribute:: full_electronic_structure
Full electronic structure as tuple.
E.g., The electronic structure for Fe is represented as:
[(1, "s", 2), (2, "s", 2), (2, "p", 6), (3, "s", 2), (3, "p", 6),
(3, "d", 6), (4, "s", 2)]
.. attribute:: row
Returns the periodic table row of the element.
.. attribute:: group
Returns the periodic table group of the element.
.. attribute:: block
Return the block character "s,p,d,f"
.. attribute:: is_noble_gas
True if element is noble gas.
.. attribute:: is_transition_metal
True if element is a transition metal.
.. attribute:: is_post_transition_metal
True if element is a post transition metal.
.. attribute:: is_rare_earth_metal
True if element is a rare earth metal.
.. attribute:: is_metalloid
True if element is a metalloid.
.. attribute:: is_alkali
True if element is an alkali metal.
.. attribute:: is_alkaline
True if element is an alkaline earth metal (group II).
.. attribute:: is_halogen
True if element is a halogen.
.. attribute:: is_lanthanoid
True if element is a lanthanoid.
.. attribute:: is_actinoid
True if element is a actinoid.
.. attribute:: iupac_ordering
Ordering according to Table VI of "Nomenclature of Inorganic Chemistry
(IUPAC Recommendations 2005)". This ordering effectively follows the
groups and rows of the periodic table, except the Lanthanides, Actanides
and hydrogen.
.. attribute:: long_name
Long name for element. E.g., "Hydrogen".
.. attribute:: atomic_mass
Atomic mass for the element.
.. attribute:: atomic_radius
Atomic radius for the element. This is the empirical value. Data is
obtained from
http://en.wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page).
.. attribute:: atomic_radius_calculated
Calculated atomic radius for the element. This is the empirical value.
Data is obtained from
http://en.wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page).
.. attribute:: van_der_waals_radius
Van der Waals radius for the element. This is the empirical
value. Data is obtained from
http://en.wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page).
.. attribute:: mendeleev_no
Mendeleev number from definition given by Pettifor, D. G. (1984).
A chemical scale for crystal-structure maps. Solid State Communications,
51 (1), 31-34
.. attribute:: electrical_resistivity
Electrical resistivity
.. attribute:: velocity_of_sound
Velocity of sound
.. attribute:: reflectivity
Reflectivity
.. attribute:: refractive_index
Refractice index
.. attribute:: poissons_ratio
Poisson's ratio
.. attribute:: molar_volume
Molar volume
.. attribute:: electronic_structure
Electronic structure.
E.g., The electronic structure for Fe is represented as
[Ar].3d6.4s2
.. attribute:: atomic_orbitals
Atomic Orbitals. Energy of the atomic orbitals as a dict.
E.g., The orbitals energies in eV are represented as
{'1s': -1.0, '2s': -0.1}
Data is obtained from
https://www.nist.gov/pml/data/atomic-reference-data-electronic-structure-calculations
The LDA values for neutral atoms are used
.. attribute:: thermal_conductivity
Thermal conductivity
.. attribute:: boiling_point
Boiling point
.. attribute:: melting_point
Melting point
.. attribute:: critical_temperature
Critical temperature
.. attribute:: superconduction_temperature
Superconduction temperature
.. attribute:: liquid_range
Liquid range
.. attribute:: bulk_modulus
Bulk modulus
.. attribute:: youngs_modulus
Young's modulus
.. attribute:: brinell_hardness
Brinell hardness
.. attribute:: rigidity_modulus
Rigidity modulus
.. attribute:: mineral_hardness
Mineral hardness
.. attribute:: vickers_hardness
Vicker's hardness
.. attribute:: density_of_solid
Density of solid phase
.. attribute:: coefficient_of_linear_thermal_expansion
Coefficient of linear thermal expansion
.. attribute:: average_ionic_radius
Average ionic radius for element in ang. The average is taken over all
oxidation states of the element for which data is present.
.. attribute:: average_cationic_radius
Average cationic radius for element in ang. The average is taken over all
positive oxidation states of the element for which data is present.
.. attribute:: average_anionic_radius
Average ionic radius for element in ang. The average is taken over all
negative oxidation states of the element for which data is present.
.. attribute:: ionic_radii
All ionic radii of the element as a dict of
{oxidation state: ionic radii}. Radii are given in ang.
"""
self.symbol = "%s" % symbol
d = _pt_data[symbol]
# Store key variables for quick access
self.Z = d["Atomic no"]
at_r = d.get("Atomic radius", "no data")
if str(at_r).startswith("no data"):
self._atomic_radius = None
else:
self._atomic_radius = Length(at_r, "ang")
self._atomic_mass = Mass(d["Atomic mass"], "amu")
self.long_name = d["Name"]
self._data = d
def __init__(self, symbol: str):
"""
Basic immutable element object with all relevant properties.
Only one instance of Element for each symbol is stored after creation,
ensuring that a particular element behaves like a singleton. For all
attributes, missing data (i.e., data for which is not available) is
represented by a None unless otherwise stated.
Args:
symbol (str): Element symbol, e.g., "H", "Fe"
.. attribute:: Z
Atomic number
.. attribute:: symbol
Element symbol
.. attribute:: long_name
Long name for element. E.g., "Hydrogen".
.. attribute:: atomic_radius_calculated
Calculated atomic radius for the element. This is the empirical value.
Data is obtained from
http://en.wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page).
.. attribute:: van_der_waals_radius
Van der Waals radius for the element. This is the empirical
value determined from critical reviews of X-ray diffraction, gas kinetic
collision cross-section, and other experimental data by Bondi and later
workers. The uncertainty in these values is on the order of 0.1 Å.
Data are obtained from
"Atomic Radii of the Elements" in CRC Handbook of Chemistry and Physics,
91st Ed.; Haynes, W.M., Ed.; CRC Press: Boca Raton, FL, 2010.
.. attribute:: mendeleev_no
Mendeleev number from definition given by Pettifor, D. G. (1984).
A chemical scale for crystal-structure maps. Solid State Communications,
51 (1), 31-34
.. attribute:: electrical_resistivity
Electrical resistivity
.. attribute:: velocity_of_sound
Velocity of sound
.. attribute:: reflectivity
Reflectivity
.. attribute:: refractive_index
Refractice index
.. attribute:: poissons_ratio
Poisson's ratio
.. attribute:: molar_volume
Molar volume
.. attribute:: electronic_structure
Electronic structure.
E.g., The electronic structure for Fe is represented as
[Ar].3d6.4s2
.. attribute:: atomic_orbitals
Atomic Orbitals. Energy of the atomic orbitals as a dict.
E.g., The orbitals energies in eV are represented as
{'1s': -1.0, '2s': -0.1}
Data is obtained from
https://www.nist.gov/pml/data/atomic-reference-data-electronic-structure-calculations
The LDA values for neutral atoms are used
.. attribute:: thermal_conductivity
Thermal conductivity
.. attribute:: boiling_point
Boiling point
.. attribute:: melting_point
Melting point
.. attribute:: critical_temperature
Critical temperature
.. attribute:: superconduction_temperature
Superconduction temperature
.. attribute:: liquid_range
Liquid range
.. attribute:: bulk_modulus
Bulk modulus
.. attribute:: youngs_modulus
Young's modulus
.. attribute:: brinell_hardness
Brinell hardness
.. attribute:: rigidity_modulus
Rigidity modulus
.. attribute:: mineral_hardness
Mineral hardness
.. attribute:: vickers_hardness
Vicker's hardness
.. attribute:: density_of_solid
Density of solid phase
.. attribute:: coefficient_of_linear_thermal_expansion
Coefficient of linear thermal expansion
.. attribute:: ground_level
Ground level for element
.. attribute:: ionization_energies
List of ionization energies. First value is the first ionization energy, second is the second ionization
energy, etc. Note that this is zero-based indexing! So Element.ionization_energies[0] refer to the 1st
ionization energy. Values are from the NIST Atomic Spectra Database. Missing values are None.
"""
self.symbol = "%s" % symbol
d = _pt_data[symbol]
# Store key variables for quick access
self.Z = d["Atomic no"]
at_r = d.get("Atomic radius", "no data")
if str(at_r).startswith("no data"):
self._atomic_radius = None
else:
self._atomic_radius = Length(at_r, "ang")
self._atomic_mass = Mass(d["Atomic mass"], "amu")
self.long_name = d["Name"]
self._data = d