Cl6Co2
MatHub2d-467-Cl6Co2
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-23.988 |
| Free energy / atom (eV) |
-2.998 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.820 | 5.820 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.153 | 6.153 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.927 eV |
| Vacuum level |
1.783 eV |
| VBM |
-6.206 eV |
| CBM |
-5.126 eV |
| Work function |
7.711 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
1.09 eV |
| E-fermi |
-5.949 eV |
| VBM |
-6.201 eV |
| CBM |
-5.112 eV |
| Free energy (eV) |
-24.022 |
| Free energy / atom (eV) |
-3.003 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.927 eV |
| Vacuum level |
1.783 eV |
| VBM |
-6.206 eV |
| CBM |
-5.126 eV |
| Work function |
7.711 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
32.857 |
6.981 |
0.000 |
| yy |
6.981 |
32.857 |
0.000 |
| xy |
0.000 |
0.000 |
12.938 |
| Phonon mode at Γ point (THz) |
| -0.007 |
| -0.007 |
| -0.004 |
| 3.458 |
| 3.458 |
| 3.617 |
| 4.373 |
| 4.373 |
| 4.652 |
| 4.663 |
| 4.663 |
| 5.106 |
| 5.536 |
| 5.536 |
| 5.597 |
| 6.203 |
| 6.366 |
| 6.366 |
| 6.658 |
| 6.658 |
| 7.012 |
| 7.012 |
| 7.047 |
| 8.328 |
| Property |
Value |
| from where |
c2db-1114 |
