Symmetry elements and Wyckoff positions (interactive)
Ga₄Ni₃ in Ia-3d
SettingUnit cell
- Lattice constants
- a = 11.411 Å, b = 11.411 Å, c = 11.411 Å; α = 90.00°, β = 90.00°, γ = 90.00°
- Cell volume
- 1485.8 ų
- Atoms in the conventional cell
- 112 (Ga 64, Ni 48)
- Formula units Z
- 16
- Pearson symbol
- cI112 — cubic, body-centred lattice, 112 atoms per conventional cell
- Symmetry operations
- 96 per cell
Crystallographic sites
| Site | Element | Wyckoff | Multiplicity | x | y | z |
|---|---|---|---|---|---|---|
| Ga1 | Ga | 16a | 16 | 0.0000 | 0.0000 | 0.0000 |
| Ga2 | Ga | 48f | 48 | 0.0000 | 0.0000 | 0.2500 |
| Ni3 | Ni | 48g | 48 | 0.1250 | 0.6250 | 0.6250 |
The multiplicity and the Wyckoff letter say how many copies of the site the group makes in one cell and on which kind of symmetry element the site sits; the 112 atoms drawn above are these sites multiplied by all 96 operations. Press Wyckoff under Colour to see the sites, and tick a symmetry element on the left to see which atoms lie on it.
How to read the label
A4B3_cI112_230_af_g-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol cI112, then the space-group number 230, then the Wyckoff letters occupied by each element in turn (Ga: 16a; Ga: 48f; Ni: 48g). Two structures with the same label are the same arrangement with different cell parameters or coordinates.
Source
Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry A4B3_cI112_230_af_g-001 (M. J. Mehl et al., Comput. Mater. Sci. 136, S1 (2017); D. Hicks et al., ibid. 161, S1 (2019) and 199, 110450 (2021); S. Eckert et al., ibid. 240, 112988 (2024)). Symmetry elements, Wyckoff assignment and the diagram are computed on this page from the group operations.
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