Co1Ga2Se4
MatHub2d-531-Co1Ga2Se4
| Property |
Value |
| Space group |
(156, 'P3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-26.788 |
| Free energy / atom (eV) |
-3.827 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.818 | 3.818 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.866 | 3.866 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.235 eV |
| Vacuum level |
1.664 eV |
| VBM |
-1.235 eV |
| CBM |
-1.234 eV |
| Work function |
2.899 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.235 eV |
| Vacuum level |
1.664 eV |
| VBM |
-1.235 eV |
| CBM |
-1.234 eV |
| Work function |
2.899 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
77.174 |
18.058 |
0.000 |
| yy |
18.058 |
77.174 |
-0.000 |
| xy |
0.000 |
-0.000 |
29.558 |
| Phonon mode at Γ point (THz) |
| -0.022 |
| -0.022 |
| -0.010 |
| 0.637 |
| 0.637 |
| 0.950 |
| 1.248 |
| 1.248 |
| 2.931 |
| 2.931 |
| 3.217 |
| 5.087 |
| 5.158 |
| 5.158 |
| 5.313 |
| 5.313 |
| 5.644 |
| 6.022 |
| 6.022 |
| 6.484 |
| 8.456 |
| Property |
Value |
| from where |
sz.tsinghua-25 |
