Cr1S2
MatHub2d-556-Cr1S2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-16.639 |
| Free energy / atom (eV) |
-5.546 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.298 | 3.298 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.326 | 3.326 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.313 eV |
| Vacuum level |
2.358 eV |
| VBM |
-4.314 eV |
| CBM |
-4.309 eV |
| Work function |
6.671 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.313 eV |
| Vacuum level |
2.358 eV |
| VBM |
-4.314 eV |
| CBM |
-4.309 eV |
| Work function |
6.671 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
54.673 |
9.736 |
0.000 |
| yy |
9.736 |
54.673 |
0.000 |
| xy |
0.000 |
0.000 |
22.469 |
| Phonon mode at Γ point (THz) |
| -4.288 |
| -4.288 |
| -0.012 |
| 0.018 |
| 0.018 |
| 6.001 |
| 6.001 |
| 8.903 |
| 10.172 |
| Property |
Value |
| from where |
JVASP-696 |
