generateHeuslerAlloy¶
- generateHeuslerAlloy(elements, lattice_constant, inverse=False)¶
Algorithm to generate a
BulkConfiguration
with the structure of a full ternary Heusler alloy with a known lattice constant. The elements should be given in the order X, Y and Z. Optionally the inverse Heusler configuration can also be generated by setting the keyword argumentinverse=True
.- Parameters:
elements (
PeriodicTableElement
) – A sequence containing the elements of the configuration, in the order [X, Y, Z].lattice_constant (PhysicalQuantity of type length) – The lattice constant of the chosen Heusler alloy/compound.
inverse (bool) – Create the inverse Heusler configuration Default: False
- Returns:
The primitive cell of the Heusler alloy.
- Return type:
Usage Examples¶
Generate the full Heusler alloy Fe2MnAl:
elements = [Iron, Manganese, Aluminium]
lattice_constant = 5.6711*Angstrom
configuration = generateHeuslerAlloy(elements, lattice_constant)
Generate the inverse Heusler alloy MnV2Al:
elements = [Manganese, Vanadium, Aluminium]
lattice_constant = 5.9218*Angstrom
configuration = generateHeuslerAlloy(elements, lattice_constant, inverse=True)
HeuslerAlloy_Inverse_example.py
See also Notes on Heusler Alloys.