| Material name | Pyrite | |||||
| Composition | FeS2 | |||||
| Chemical formula weight | 119.98 | |||||
| System | Cubic | |||||
| Temperature (ºC) | r.t. | |||||
| a (Å), b (Å), c (Å) | 5.4281(1) | 5.4281(1) | 5.4281(1) | |||
| α (deg), β (deg), γ (deg) | 90 | 90 | 90 | |||
| Unit cell volume (Å3) | 159.9 | |||||
| Calculated density (g/㎝3) | 4.98 | |||||
| Z | 4 | |||||
| Space group | Pa3 (No.205) | |||||
| atom | site | g | x/a | y/b | z/c | B (Å2) |
| Fe | 4a | 1 | 0 | 0 | 0 | 0.25 |
| S | 8c | 1 | 0.38504(5) | 0.38504(5) | 0.38504(5) | 0.30 |
| Comment | B values were calculated on the basis of βij values in the reference. | |||||
Reference: S.L. Finklea III, L. Cathey, and E.L. Amma, Acta Crystallographica A, 32, 529 (1976).