Co1Se2
MatHub2d-540-Co1Se2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-10.825 |
| Free energy / atom (eV) |
-3.608 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.368 | 3.368 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.277 | 3.277 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-3.233 eV |
| Vacuum level |
1.527 eV |
| VBM |
-3.241 eV |
| CBM |
-3.231 eV |
| Work function |
4.761 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-3.233 eV |
| Vacuum level |
1.527 eV |
| VBM |
-3.241 eV |
| CBM |
-3.231 eV |
| Work function |
4.761 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
58.170 |
17.720 |
-0.000 |
| yy |
17.720 |
58.170 |
0.000 |
| xy |
-0.000 |
0.000 |
20.225 |
| Phonon mode at Γ point (THz) |
| -0.009 |
| -0.005 |
| -0.005 |
| 4.114 |
| 4.114 |
| 5.086 |
| 5.479 |
| 5.938 |
| 5.938 |
| Property |
Value |
| from where |
c2db-459 |
