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:

BulkConfiguration

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)

HeuslerAlloy_Half_example.py

../../../_images/Half_Heusler.png

Fig. 179 Example of a half Heusler configuration. X: Nickel (green), Y: Iron (orange), Z: Silicon (cream). a) primitive cell, b) conventional cell, c) conventional cell (with equivalent atoms)

See also Notes on Heusler Alloys.