Co1I2
MatHub2d-533-Co1I2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-8.271 |
| Free energy / atom (eV) |
-2.757 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.885 | 3.885 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.092 | 4.092 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.701 eV |
| Vacuum level |
2.190 eV |
| VBM |
-3.974 eV |
| CBM |
-1.915 eV |
| Work function |
5.891 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
1.88 eV |
| E-fermi |
-3.504 eV |
| VBM |
-3.785 eV |
| CBM |
-1.908 eV |
| Free energy (eV) |
-8.537 |
| Free energy / atom (eV) |
-2.846 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.701 eV |
| Vacuum level |
2.190 eV |
| VBM |
-3.974 eV |
| CBM |
-1.915 eV |
| Work function |
5.891 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
7.751 |
29.595 |
-0.000 |
| yy |
29.595 |
7.751 |
0.000 |
| xy |
-0.000 |
0.000 |
-10.922 |
| Phonon mode at Γ point (THz) |
| -0.011 |
| -0.005 |
| -0.005 |
| 0.926 |
| 0.926 |
| 2.722 |
| 3.014 |
| 3.130 |
| 3.130 |
| Property |
Value |
| from where |
c2db-864 |
