smact.lattice_parameters module#

This module can be used to calculate roughly the lattice parameters of a lattice type.

Based on the radii of the species on each site.

smact.lattice_parameters.b10(shannon_radius: list[float]) → tuple[float, float, float, float, float, float][source]#

The lattice parameters of Litharge.

Parameters:: shannon_radius (list) – The radii of the a,b ions
Returns:: float values of lattice constants and angles (a, b, c, alpha, beta, gamma)
Return type:: (tuple)

smact.lattice_parameters.b2(shannon_radius: list[float]) → tuple[float, float, float, float, float, float][source]#

The lattice parameters of b2.

Parameters:: shannon_radius (list) – The radii of the a,b ions
Returns:: float values of lattice constants and angles (a, b, c, alpha, beta, gamma)
Return type:: (tuple)

smact.lattice_parameters.bcc(covalent_radius: float) → tuple[float, float, float, float, float, float][source]#

The lattice parameters of the A2.

Parameters:: covalent_radius (float) – The covalent radius
Returns:: float values of lattice constants and angles (a, b, c, alpha, beta, gamma)
Return type:: (tuple)

smact.lattice_parameters.bct(covalent_radius: float) → tuple[float, float, float, float, float, float][source]#

The lattice parameters of the bct.

Parameters:: covalent_radius (float) – The covalent radius
Returns:: float values of lattice constants and angles (a, b, c, alpha, beta, gamma)
Return type:: (tuple)

smact.lattice_parameters.cubic_perovskite(shannon_radius: list[float]) → tuple[float, float, float, float, float, float][source]#

The lattice parameters of the cubic perovskite structure.

Parameters:: shannon_radius (list) – The radii of the A, B, X ions
Returns:: float values of lattice constants and angles (a, b, c, alpha, beta, gamma)
Return type:: (tuple)

smact.lattice_parameters.diamond(covalent_radius: float) → tuple[float, float, float, float, float, float][source]#

The lattice parameters of the diamond.

Parameters:: covalent_radius (float) – The covalent radius
Returns:: float values of lattice constants and angles (a, b, c, alpha, beta, gamma)
Return type:: (tuple)

smact.lattice_parameters.fcc(covalent_radius: float) → tuple[float, float, float, float, float, float][source]#

The lattice parameters of the A1.

Parameters:: covalent_radius (float) – The covalent radius
Returns:: float values of lattice constants and angles (a, b, c, alpha, beta, gamma)
Return type:: (tuple)

smact.lattice_parameters.hcp(covalent_radius: float) → tuple[float, float, float, float, float, float][source]#

The lattice parameters of the hcp.

Parameters:: covalent_radius (float) – The covalent radius
Returns:: float values of lattice constants and angles (a, b, c, alpha, beta, gamma)
Return type:: (tuple)

smact.lattice_parameters.rocksalt(shannon_radius: list[float]) → tuple[float, float, float, float, float, float][source]#

The lattice parameters of rocksalt.

Parameters:: shannon_radius (list) – The radii of the a,b ions
Returns:: float values of lattice constants and angles (a, b, c, alpha, beta, gamma)
Return type:: (tuple)

smact.lattice_parameters.stuffed_wurtzite(shannon_radii: list[float]) → tuple[float, float, float, float, float, float][source]#

The stuffed wurtzite structure (e.g. LiGaGe) space group P63/mc.

Parameters:: shannon_radii (list) – The radii of the a,b,c ions
Returns:: float values of lattice constants and angles (a, b, c, alpha, beta, gamma)
Return type:: (tuple)

smact.lattice_parameters.wurtzite(shannon_radius: list[float]) → tuple[float, float, float, float, float, float][source]#

The lattice parameters of the wurtzite structure.

Parameters:: shannon_radius (list) – The radii of the a,b ions
Returns:: float values of lattice constants and angles (a, b, c, alpha, beta, gamma)
Return type:: (tuple)

smact.lattice_parameters.zincblende(shannon_radius: list[float]) → tuple[float, float, float, float, float, float][source]#

The lattice parameters of Zinc Blende.

Parameters:: shannon_radius (list) – The radii of the a,b ions
Returns:: float values of lattice constants and angles (a, b, c, alpha, beta, gamma)
Return type:: (tuple)

smact.lattice_parameters module