Co1Ga2Se4
MatHub2d-530-Co1Ga2Se4
| Property |
Value |
| Space group |
(156, 'P3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-26.798 |
| Free energy / atom (eV) |
-3.828 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.819 | 3.819 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.870 | 3.870 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.189 eV |
| Vacuum level |
1.749 eV |
| VBM |
-1.189 eV |
| CBM |
-1.189 eV |
| Work function |
2.938 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.189 eV |
| Vacuum level |
1.749 eV |
| VBM |
-1.189 eV |
| CBM |
-1.189 eV |
| Work function |
2.938 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
69.860 |
25.251 |
-0.000 |
| yy |
25.251 |
69.860 |
0.000 |
| xy |
-0.000 |
0.000 |
22.305 |
| Phonon mode at Γ point (THz) |
| -0.020 |
| -0.020 |
| -0.013 |
| 0.725 |
| 0.725 |
| 0.999 |
| 1.253 |
| 1.253 |
| 2.840 |
| 2.840 |
| 3.200 |
| 5.080 |
| 5.104 |
| 5.104 |
| 5.297 |
| 5.297 |
| 5.641 |
| 6.032 |
| 6.032 |
| 6.460 |
| 8.433 |
| Property |
Value |
| from where |
sz.tsinghua-26 |
