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]

The lattice parameters of Litharge.

Args:

shannon_radius (list) : The radii of the a,b ions

Returns:

(tuple):

float values of lattice constants and angles (a, b, c, alpha, beta, gamma)

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

The lattice parameters of b2.

Args:

shannon_radius (list) : The radii of the a,b ions

Returns:

(tuple):

float values of lattice constants and angles (a, b, c, alpha, beta, gamma)

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

The lattice parameters of the A2.

Args:

covalent_radius (float) : The covalent radius

Returns:

(tuple):

float values of lattice constants and angles (a, b, c, alpha, beta, gamma)

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

The lattice parameters of the bct.

Args:

covalent_radius (float) : The covalent radius

Returns:

(tuple):

float values of lattice constants and angles (a, b, c, alpha, beta, gamma)

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

The lattice parameters of the cubic perovskite structure.

Args:

shannon_radius (list) : The radii of the A, B, X ions

Returns:

(tuple):

float values of lattice constants and angles (a, b, c, alpha, beta, gamma)

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

The lattice parameters of the diamond.

Args:

covalent_radius (float) : The covalent radius

Returns:

(tuple):

float values of lattice constants and angles (a, b, c, alpha, beta, gamma)

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

The lattice parameters of the A1.

Args:

covalent_radius (float) : The covalent radius

Returns:

(tuple):

float values of lattice constants and angles (a, b, c, alpha, beta, gamma)

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

The lattice parameters of the hcp.

Args:

covalent_radius (float) : The covalent radius

Returns:

(tuple):

float values of lattice constants and angles (a, b, c, alpha, beta, gamma)

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

The lattice parameters of rocksalt.

Args:

shannon_radius (list) : The radii of the a,b ions

Returns:

(tuple):

float values of lattice constants and angles (a, b, c, alpha, beta, gamma)

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

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

Args:

shannon_radii (list) : The radii of the a,b,c ions

Returns:

(tuple):

float values of lattice constants and angles (a, b, c, alpha, beta, gamma)

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

The lattice parameters of the wurtzite structure.

Args:

shannon_radius (list) : The radii of the a,b ions

Returns:

(tuple):

float values of lattice constants and angles (a, b, c, alpha, beta, gamma)

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

The lattice parameters of Zinc Blende.

Args:

shannon_radius (list) : The radii of the a,b ions

Returns:

(tuple):

float values of lattice constants and angles (a, b, c, alpha, beta, gamma)