Create crystal phase

This example shows various ways to create a crystal Phase.

For alignment of the crystal axes with a Cartesian coordinate system, see the example on Crystal reference frame.

from diffpy.structure import Atom, Lattice, Structure

from orix.crystal_map import Phase

From a Crystallographic Information File (CIF) file.

E.g. one for titanium from an online repository like the Americam Mineralogist Crystal Structure Database: https://rruff.geo.arizona.edu/AMS/download.php?id=13417.cif&down=text phase_ti = Phase.from_cif(“ti.cif”) print(phase_ti)

From a space group (note that the point group is derived)

phase_m3m = Phase(space_group=225)
print(phase_m3m)

<name: . space group: Fm-3m. point group: m-3m. proper point group: 432. color: tab:blue>

From a point group (note that the space group is unknown since there are multiple options)

phase_432 = Phase(point_group="432")
print(phase_432)

<name: . space group: None. point group: 432. proper point group: 432. color: tab:blue>

Non-crystalline phase

phase_non = Phase()
print(phase_non)

<name: . space group: None. point group: None. proper point group: None. color: tab:blue>

Hexagonal alpha-titanium with a lattice and atoms

structure_ti = Structure(
    lattice=Lattice(4.5674, 4.5674, 2.8262, 90, 90, 120),
    atoms=[Atom("Ti", [0, 0, 0]), Atom("Ti", [1 / 3, 2 / 3, 1 / 2])],
)
print(structure_ti)

lattice=Lattice(a=4.5674, b=4.5674, c=2.8262, alpha=90, beta=90, gamma=120)
Ti   0.000000 0.000000 0.000000 1.0000
Ti   0.333333 0.666667 0.500000 1.0000

phase_ti = Phase(space_group=191, structure=structure_ti)
print(phase_ti)
print(phase_ti.structure)

<name: . space group: P6/mmm. point group: 6/mmm. proper point group: 622. color: tab:blue>
lattice=Lattice(base=array([[ 4.5674    ,  0.        ,  0.        ],
       [-2.2837    ,  3.95548443,  0.        ],
       [ 0.        ,  0.        ,  2.8262    ]]))
Ti   0.000000 0.000000 0.000000 1.0000
Ti   0.577350 0.577350 0.500000 1.0000

Estimated memory usage: 548 MB