structuretoolkit.build.compound.C36

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structuretoolkit.build.compound.C36#

structuretoolkit.build.compound.C36(element_a: str, element_b: str, a: float | None = None, c_over_a: float = 3.252, x1: float = 0.16429, z1: float = 0.094, z2: float = 0.65583, z3: float = 0.12514) → Atoms[source]#

Create hexagonal $A B_2$ C36 Laves phase.

Fractional coordinates are chosen to reproduce MgNi2 Laves phase from the Springer Materials Database

https://materials.springer.com/isp/crystallographic/docs/sd_0260824

Attention

Change in Stochiometry possible!

If any of the fractional coordinates fall onto their high symmetry values the atoms may be placed on another Wyckoff position, with less sites and therefor the cell composition may change.

For x1 avoid 0, 1/3, 2/3, for z1 avoid 0, 1/4, 1/2, 3/4, for z1/z2 avoid 1/4, 3/4.

Parameters:

  • element_a (str, ase.Atom) – specificies A

  • element_b (str, ase.Atom) – specificies B

  • a (float) – length of a & b cell vectors

  • c_over_a (float) – c/a ratio

  • x1 (float) – fractional x coordinate of B atoms on Wyckoff 6h

  • z1 (float) – fractional z coordinate of A atoms on Wyckoff 4e

  • z2 (float) – fractional z coordinate of A atoms on Wyckoff 4f

  • z3 (float) – fractional z coordinate of B atoms on Wyckoff 4f

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