structuretoolkit.build.compound.C14

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structuretoolkit.build.compound.C14#

structuretoolkit.build.compound.C14(element_a: str, element_b: str, a: float | None = None, c_over_a: float = 1.626, x1: float = 0.1697, z1: float = 0.5629) → Atoms[source]#

Builds a hexagonal $A B_2$ C14 Laves phase cell.

Default fractional coordinates are chosen to reproduce CaMg2 Laves phase from the Springer Materials Database

https://materials.springer.com/isp/crystallographic/docs/sd_1822295

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 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 4f

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