Notes on Heusler Alloys

Related functions

generateHeuslerAlloy

generateHalfHeuslerAlloy

Notes

• A Heusler Alloy is a combination of three elements X, Y and Z, where X and Y are typically transition metals and Z is a main group element.

• There are three main types of Heusler alloys: full Heusler (X₂YZ), inverse Heusler (XX’₂Z, X=X, X’=Y) and half Heusler (XYZ).

• For half Heusler alloys, there are three types of atomic ordering for X, Y and Z among the Wyckoff positions (4a, 4b, 4c): Type I (X, Y, Z), Type II (Z, X, Y) and Type III (Y, Z, X).

• It is assumed that the user knows a priori whether a particular three-element combination is a valid Heusler alloy as well as the lattice constant of that alloy. For half-Heuslers, it is also necessary to know the atomic ordering.

• The valence electron count (VEC) is the sum of the valence electrons of each atom in the Heusler alloy based on its chemical formula. For example, Fe₂MnAl has VEC = 26, 8+8 from the two Fe, 7 from Mn and 3 from Al.

• For a full introduction to Heusler alloys, see [1].

[1]

T. Graf, C. Felser, and S. S. P. Parkin. Simple rules for the understanding of Heusler compounds. Prog. Solid State Ch., 39:1–50, May 2011. URL: https://www.sciencedirect.com/science/article/pii/S0079678611000021, doi:10.1016/j.progsolidstchem.2011.02.001.