Co1Ga2Se4
MatHub2d-529-Co1Ga2Se4
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-27.127 |
| Free energy / atom (eV) |
-3.875 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.809 | 3.809 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.901 | 3.901 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.434 eV |
| Vacuum level |
3.884 eV |
| VBM |
-1.439 eV |
| CBM |
-1.430 eV |
| Work function |
5.318 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.434 eV |
| Vacuum level |
3.884 eV |
| VBM |
-1.439 eV |
| CBM |
-1.430 eV |
| Work function |
5.318 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
93.817 |
32.872 |
0.000 |
| yy |
32.872 |
93.817 |
-0.000 |
| xy |
0.000 |
-0.000 |
30.473 |
| Phonon mode at Γ point (THz) |
| -0.028 |
| -0.028 |
| -0.003 |
| 0.543 |
| 0.543 |
| 0.882 |
| 0.882 |
| 2.088 |
| 2.993 |
| 2.997 |
| 2.997 |
| 5.102 |
| 5.354 |
| 5.354 |
| 5.505 |
| 5.768 |
| 5.768 |
| 5.798 |
| 5.798 |
| 8.755 |
| 9.018 |
| Property |
Value |
| from where |
sz.tsinghua-23 |
