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 argument inverse=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:

BulkConfiguration

Usage Examples

Generate the full Heusler alloy Fe2MnAl:

elements = [Iron, Manganese, Aluminium]
lattice_constant = 5.6711*Angstrom

configuration = generateHeuslerAlloy(elements, lattice_constant)

HeuslerAlloy_Full_example.py

../../../_images/Full_Heusler.png

Fig. 180 Example of a full Heusler configuration. X: Iron (orange), Y: Manganese (purple), Z: Aluminium (pink). a) primitive cell, b) conventional cell, c) conventional cell (with equivalent atoms)

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

../../../_images/Inverse_Heusler.png

Fig. 181 Example of an inverse Heusler configuration. X: Manganese (purple), X’: Vanadium (grey), Z: Aluminium (pink). a) primitive cell, b) conventional cell, c) conventional cell (with equivalent atoms)

See also Notes on Heusler Alloys.