Crystal Lab › Prototype structures › Tetragonal
Mooihoekite (Cu₉Fe₉S₁₆)
Tetragonal · space group P-42m (No. 111) · Pearson tP34 · mineral: mooihoekite
Symmetry elements and Wyckoff positions (interactive)
Mooihoekite (Cu₉Fe₉S₁₆) in P-42m
SettingUnit cell
- Lattice constants
- a = 10.585 Å, b = 10.585 Å, c = 5.383 Å; α = 90.00°, β = 90.00°, γ = 90.00°
- Cell volume
- 603.1 ų
- Atoms in the conventional cell
- 34 (Cu 9, Fe 9, S 16)
- Formula units Z
- 1
- Pearson symbol
- tP34 — tetragonal, primitive lattice, 34 atoms per conventional cell
- Symmetry operations
- 8 per cell
Crystallographic sites
| Site | Element | Wyckoff | Multiplicity | x | y | z |
|---|---|---|---|---|---|---|
| Cu1 | Cu | 1a | 1 | 0.0000 | 0.0000 | 0.0000 |
| Fe4 | Fe | 1b | 1 | 0.5000 | 0.5000 | 0.5000 |
| Fe5 | Fe | 1c | 1 | 0.0000 | 0.0000 | 0.5000 |
| Fe6 | Fe | 1d | 1 | 0.5000 | 0.5000 | 0.0000 |
| Fe7 | Fe | 2e | 2 | 0.5000 | 0.0000 | 0.0000 |
| Cu2 | Cu | 4j | 4 | 0.2417 | 0.5000 | 0.5000 |
| Fe8 | Fe | 4k | 4 | 0.7423 | 0.0000 | 0.5000 |
| Cu3 | Cu | 4n | 4 | 0.2493 | 0.2493 | 0.9881 |
| S10 | S | 4n | 4 | 0.1267 | 0.1267 | 0.2645 |
| S9 | S | 4n | 4 | 0.3763 | 0.3763 | 0.2497 |
| S11 | S | 8o | 8 | 0.3764 | 0.1228 | 0.7566 |
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 34 atoms drawn above are these sites multiplied by all 8 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
A9B9C16_tP34_111_ajn_bcdek_2no-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol tP34, then the space-group number 111, then the Wyckoff letters occupied by each element in turn (Cu: 1a; Fe: 1b; Fe: 1c; Fe: 1d; Fe: 2e; Cu: 4j; Fe: 4k; Cu: 4n; S: 4n; S: 4n; S: 8o). Two structures with the same label are the same arrangement with different cell parameters or coordinates.
Note: Mooihoekite.
Source
Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry A9B9C16_tP34_111_ajn_bcdek_2no-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.