Rh2S6
MatHub2d-1677-Rh2S6
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-33.979 |
| Free energy / atom (eV) |
-4.247 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.540 | 3.365 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.035 | 3.306 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.808 eV |
| Vacuum level |
2.939 eV |
| VBM |
-2.808 eV |
| CBM |
-2.807 eV |
| Work function |
5.746 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.808 eV |
| Vacuum level |
2.939 eV |
| VBM |
-2.808 eV |
| CBM |
-2.807 eV |
| Work function |
5.746 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-1.614 |
-2.294 |
0.000 |
| yy |
-2.294 |
53.291 |
0.000 |
| xy |
0.000 |
0.000 |
-2.193 |
| Phonon mode at Γ point (THz) |
| -1.779 |
| -1.678 |
| -0.008 |
| -0.003 |
| 0.006 |
| 0.424 |
| 1.573 |
| 1.661 |
| 2.330 |
| 2.783 |
| 3.023 |
| 4.523 |
| 6.073 |
| 6.260 |
| 6.505 |
| 6.747 |
| 8.421 |
| 8.627 |
| 8.649 |
| 8.872 |
| 10.090 |
| 10.336 |
| 17.123 |
| 17.185 |
| Property |
Value |
| from where |
c2db-1784 |
