Re2S4
MatHub2d-1670-Re2S4
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-38.236 |
| Free energy / atom (eV) |
-6.373 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.730 | 3.148 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.740 | 3.163 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.780 eV |
| Vacuum level |
2.408 eV |
| VBM |
-2.782 eV |
| CBM |
-2.779 eV |
| Work function |
5.188 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.780 eV |
| Vacuum level |
2.408 eV |
| VBM |
-2.782 eV |
| CBM |
-2.779 eV |
| Work function |
5.188 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
137.037 |
29.511 |
0.000 |
| yy |
29.511 |
121.892 |
-0.000 |
| xy |
0.000 |
-0.000 |
52.052 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-1911 |
