Co1O2
MatHub2d-537-Co1O2
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-12.262 |
| Free energy / atom (eV) |
-4.087 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.872 | 2.872 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.019 | 3.019 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-6.405 eV |
| Vacuum level |
1.494 eV |
| VBM |
-6.415 eV |
| CBM |
-6.396 eV |
| Work function |
7.899 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-6.405 eV |
| Vacuum level |
1.494 eV |
| VBM |
-6.415 eV |
| CBM |
-6.396 eV |
| Work function |
7.899 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
14.845 |
9.906 |
-0.000 |
| yy |
9.906 |
14.845 |
-0.000 |
| xy |
-0.000 |
-0.000 |
2.469 |
| Phonon mode at Γ point (THz) |
| -2.816 |
| -2.816 |
| -0.008 |
| -0.008 |
| -0.004 |
| 3.284 |
| 3.284 |
| 29.155 |
| 35.480 |
| Property |
Value |
| from where |
JVASP-14456 |
