Cr1Se2
MatHub2d-558-Cr1Se2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-15.346 |
| Free energy / atom (eV) |
-5.115 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.227 | 3.227 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.472 | 3.472 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.814 eV |
| Vacuum level |
2.075 eV |
| VBM |
-3.819 eV |
| CBM |
-3.812 eV |
| Work function |
5.889 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.814 eV |
| Vacuum level |
2.075 eV |
| VBM |
-3.819 eV |
| CBM |
-3.812 eV |
| Work function |
5.889 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
49.822 |
9.346 |
0.000 |
| yy |
9.346 |
49.822 |
0.000 |
| xy |
0.000 |
0.000 |
20.238 |
| Phonon mode at Γ point (THz) |
| -0.019 |
| -0.019 |
| -0.009 |
| 1.898 |
| 1.898 |
| 3.489 |
| 3.489 |
| 5.178 |
| 8.208 |
| Property |
Value |
| from where |
c2db-467 |
