Co2Se2
MatHub2d-548-Co2Se2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-14.911 |
| Free energy / atom (eV) |
-3.728 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.312 | 3.312 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.086 | 4.086 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.711 eV |
| Vacuum level |
1.881 eV |
| VBM |
-3.946 eV |
| CBM |
-3.298 eV |
| Work function |
5.592 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.61 eV |
| E-fermi |
-3.645 eV |
| VBM |
-3.876 eV |
| CBM |
-3.265 eV |
| Free energy (eV) |
-14.975 |
| Free energy / atom (eV) |
-3.744 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.711 eV |
| Vacuum level |
1.881 eV |
| VBM |
-3.946 eV |
| CBM |
-3.298 eV |
| Work function |
5.592 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
37.370 |
20.009 |
0.000 |
| yy |
20.009 |
37.370 |
0.000 |
| xy |
0.000 |
0.000 |
8.681 |
| Phonon mode at Γ point (THz) |
| -1.190 |
| -0.221 |
| -0.221 |
| -0.016 |
| -0.011 |
| -0.011 |
| 3.074 |
| 3.286 |
| 5.134 |
| 5.134 |
| 5.180 |
| 5.180 |
| Property |
Value |
| from where |
c2db-1612 |
