Phase#

class orix.crystal_map.Phase(name: Optional[str] = None, space_group: Optional[Union[int, SpaceGroup]] = None, point_group: Optional[Union[int, str, Symmetry]] = None, structure: Optional[Structure] = None, color: Optional[str] = None)[source]#

Bases: object

Name, symmetry, and color of a phase in a crystallographic map.

Parameters:

name: Phase name. Overwrites the name in the structure object.
space_group: Space group describing the symmetry operations resulting from associating the point group with a Bravais lattice, according to the International Tables of Crystallography. If not given, it is set to None.
point_group: Point group describing the symmetry operations of the phase’s crystal structure, according to the International Tables of Crystallography. If not given and space_group is not given, it set to None. If None is passed but space_group is not None, it is derived from the space group. If both point_group and space_group is not None, the space group needs to be derived from the point group.
structure: Unit cell with atoms and a lattice. If not given, a default Structure object is created.
color: Phase color. If not given, it is set to "tab:blue" (first among the default Matplotlib colors).

Examples

>>> from diffpy.structure import Atom, Lattice, Structure
>>> from orix.crystal_map import Phase
>>> p = Phase(
...     name="al",
...     space_group=225,
...     structure=Structure(
...         atoms=[Atom("al", [0, 0, 0])],
...         lattice=Lattice(0.405, 0.405, 0.405, 90, 90, 90)
...     )
... )
>>> p
<name: al. space group: Fm-3m. point group: m-3m. proper point group: 432. color: tab:blue>
>>> p.structure
[al   0.000000 0.000000 0.000000 1.0000]
>>> p.structure.lattice
Lattice(a=0.405, b=0.405, c=0.405, alpha=90, beta=90, gamma=90)

Attributes

`Phase.a_axis`	Return the direct lattice vector \(a\) in the cartesian reference frame of the crystal lattice \(e_i\).
`Phase.ar_axis`	Return the reciprocal lattice vector \(a^{*}\) in the cartesian reference frame of the crystal lattice \(e_i\).
`Phase.b_axis`	Return the direct lattice vector \(b\) in the cartesian reference frame of the crystal lattice \(e_i\).
`Phase.br_axis`	Return the reciprocal lattice vector \(b^{*}\) in the cartesian reference frame of the crystal lattice \(e_i\).
`Phase.c_axis`	Return the direct lattice vector \(c\) in the cartesian reference frame of the crystal lattice \(e_i\).
`Phase.color`	Return or set the name of phase color.
`Phase.color_rgb`	Return the phase color as RGB tuple.
`Phase.cr_axis`	Return the reciprocal lattice vector \(c^{*}\) in the cartesian reference frame of the crystal lattice \(e_i\).
`Phase.is_hexagonal`	Return whether the crystal structure is hexagonal/trigonal or not.
`Phase.name`	Return or set the phase name.
`Phase.point_group`	Return or set the point group.
`Phase.space_group`	Return or set the space group.
`Phase.structure`	Return or set the crystal structure containing a lattice (`Lattice`) and possibly many atoms (`Atom`).

Methods

`Phase.deepcopy`()	Return a deep copy using `deepcopy()` function.
`Phase.from_cif`(filename)	Return a new phase from a CIF file using `diffpy.structure`'s CIF file parser.

Examples using `Phase`#

Phase#

Examples using Phase#

Examples using `Phase`#