Co1Se2
MatHub2d-541-Co1Se2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-10.390 |
| Free energy / atom (eV) |
-3.463 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.372 | 3.372 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.419 | 3.419 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.062 eV |
| Vacuum level |
1.766 eV |
| VBM |
-3.066 eV |
| CBM |
-3.058 eV |
| Work function |
4.828 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.062 eV |
| Vacuum level |
1.766 eV |
| VBM |
-3.066 eV |
| CBM |
-3.058 eV |
| Work function |
4.828 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
50.024 |
11.908 |
-0.000 |
| yy |
11.908 |
50.024 |
0.000 |
| xy |
-0.000 |
0.000 |
19.058 |
| Phonon mode at Γ point (THz) |
| -0.003 |
| -0.003 |
| -0.003 |
| 3.286 |
| 3.314 |
| 3.314 |
| 5.037 |
| 6.899 |
| 6.899 |
| Property |
Value |
| from where |
c2db-460 |
