Table 1: Calculated and experimental lattice constant, cohesive energy and heat of formation of S, T1 and σ.
| Group | Method | a (Å) | b (Å) | c (Å) | Ecoh (eV/atom) | △H (eV/atom) | Ref | |
| S | Cmcm | Cal | 4.010 | 9.285 | 7.138 | -3.342 | -0.183 | TW |
| Exp | 4.000 | 9.230 | 7.140 | - | -0.164 | [10] | ||
| Cal | 4.013 | 9.316 | 7.177 | -3.325 | -0.069 | [4] | ||
| T1 | P6/mmm | Cal | 4.854 | 4.854 | 9.609 | -3.034 | -0.206 | TW |
| Exp | 4.965 | 4.965 | 9.345 | - | - | [13] | ||
| Cal | - | - | - | - | -0.237 | [14] | ||
| σ | Pm3 | Cal | 8.284 | - | - | -3.607 | -0.238 | TW |
| Cal | 8.311 | - | - | - | - | [12] |
Cal = Calculations; Exp = Experiment; TW = This work.