generateHalfHeuslerAlloy¶
- generateHalfHeuslerAlloy(elements, lattice_constant, atomic_ordering=1)¶
Algorithm to generate a
BulkConfiguration
with the structure of a half ternary Heusler alloy with a known lattice constant. The elements should be given in the order X, Y and Z. The type of atomic ordering should also be specified.- 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.
atomic_ordering (int) – The type of atomic ordering for the half-Heusler, 1=(XYZ) 2=(ZXY) and 3=(YZX).(see Notes). Default: 1
- Returns:
The primitive cell of the Heusler alloy.
- Return type:
Usage Examples¶
Generate the half Heusler alloy NiFeSi:
elements = [Nickel, Iron, Silicon]
lattice_constant = 5.44*Angstrom
configuration = generateHalfHeuslerAlloy(elements, lattice_constant, atomic_ordering=1)
See also Notes on Heusler Alloys.