Crystal Lab › Prototype structures › Cubic
High-Temperature Sr₄Al₆O₁₆S Al₆O₁₆SSr₄
Cubic · space group I23 (No. 197) · Pearson cI86
Symmetry elements and Wyckoff positions (interactive)
High-Temperature Sr₄Al₆O₁₆S in I23
SettingUnit cell
- Lattice constants
- a = 9.426 Å, b = 9.426 Å, c = 9.426 Å; α = 90.00°, β = 90.00°, γ = 90.00°
- Cell volume
- 837.4 ų
- Atoms in the conventional cell
- 86 (S 2, O 56, Sr 16, Al 12)
- Formula units Z
- 2
- Pearson symbol
- cI86 — cubic, body-centred lattice, 86 atoms per conventional cell
- Symmetry operations
- 24 per cell
Crystallographic sites
| Site | Element | Wyckoff | Multiplicity | x | y | z |
|---|---|---|---|---|---|---|
| S5 | S | 2a | 2 | 0.0000 | 0.0000 | 0.0000 |
| O2 | O | 8c | 8 | 0.0910 | 0.0910 | 0.0910 |
| Sr6 | Sr | 8c | 8 | 0.2046 | 0.2046 | 0.2046 |
| Sr7 | Sr | 8c | 8 | 0.2389 | 0.2389 | 0.2389 |
| Al1 | Al | 12e | 12 | 0.2422 | 0.5000 | 0.0000 |
| O3 | O | 24f | 24 | 0.6530 | 0.9736 | 0.6590 |
| O4 | O | 24f | 24 | 0.3680 | 0.4170 | 0.4780 |
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 86 atoms drawn above are these sites multiplied by all 24 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
A6B28CD8_cI86_197_e_c2f_a_2c-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol cI86, then the space-group number 197, then the Wyckoff letters occupied by each element in turn (S: 2a; O: 8c; Sr: 8c; Sr: 8c; Al: 12e; O: 24f; O: 24f). Two structures with the same label are the same arrangement with different cell parameters or coordinates.
Note: HT.
Source
Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry A6B28CD8_cI86_197_e_c2f_a_2c-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.