pyiron_atomistics.atomistics.structure.factories.compound.CompoundFactory

pyiron_atomistics.atomistics.structure.factories.compound.CompoundFactory#

class pyiron_atomistics.atomistics.structure.factories.compound.CompoundFactory[source]#

Bases: object

A collection of routines for constructing Laves phases and other more complex structures.

__init__()#

Methods

B2(element_a, element_b[, a])

Builds a cubic $AB$ B2 structure of interpenetrating simple cubic lattices.

C14(element_a, element_b[, a, c_over_a, x1, z1])

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

C15(element_a, element_b[, a])

Builds a cubic $A B_2$ C15 Laves phase cell.

C36(element_a, element_b[, a, c_over_a, x1, ...])

Create hexagonal $A B_2$ C36 Laves phase.

D03(element_a, element_b[, a])

Builds a cubic $A B_3$ D03 cubic cell.

__init__()

static B2(element_a, element_b, a=None)[source]#

Builds a cubic $AB$ B2 structure of interpenetrating simple cubic lattices.

Parameters:

  • element_a (str) – The chemical symbol for the A element.

  • element_b (str) – The chemical symbol for the B element.

  • a (float) – The lattice constant. (Default is None, which uses the default for element A.)

Returns:

The B2 unit cell.

Return type:

(Atoms)

static C14(element_a, element_b, a=None, c_over_a=1.626, x1=0.1697, z1=0.5629)[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

static C15(element_a, element_b, a=None)[source]#

Builds a cubic $A B_2$ C15 Laves phase cell.

Example use:

>>> structure = CompoundFactory().C15('Al', 'Ca')
>>> structure.repeat(2).plot3d(view_plane=([1, 1, 0], [0, 0, -1])) 
NGLWidget()
Parameters:

  • element_a (str) – The chemical symbol for the A element.

  • element_b (str) – The chemical symbol for the B element.

  • a (float) – The lattice constant. (Default is None, which uses the default nearest-neighbour distance for the A-type element.)

Returns:

The C15 unit cell.

Return type:

(Atoms)

static C36(element_a, element_b, a=None, c_over_a=3.252, x1=0.16429, z1=0.094, z2=0.65583, z3=0.12514)[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

static D03(element_a, element_b, a=None)[source]#

Builds a cubic $A B_3$ D03 cubic cell.

Parameters:

  • element_a (str) – The chemical symbol for the A element.

  • element_b (str) – The chemical symbol for the B element.

  • a (float) – The lattice constant. (Default is None, which uses the default nearest-neighbour distance for the A-type element.)

Returns:

The D03 unit cell.

Return type:

(Atoms)