C2O6V1
MatHub2d-372-C2O6V1
| Property | Value |
|---|---|
| Space group | (147, 'P-3') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 1.16 |
| Free energy (eV) | -69.057 |
| Free energy / atom (eV) | -7.673 |
| a, b, c (Å): | 4.776 | 4.776 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 4.847 | 4.847 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
C2O6V1
C2O6V1
| Property | Value |
|---|---|
| Band gap | 1.16 eV |
| E-fermi | -5.415 eV |
| Vacuum level | 1.479 eV |
| VBM | -5.861 eV |
| CBM | -4.703 eV |
| Work function | 6.894 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 77.873 | 5.866 | -0.000 |
| yy | 5.866 | 77.873 | -0.000 |
| xy | -0.000 | -0.000 | 36.004 |
| Phonon mode at Γ point (THz) |
|---|
| -0.016 |
| -0.012 |
| -0.011 |
| 4.298 |
| 4.298 |
| 5.401 |
| 6.140 |
| 7.070 |
| 7.070 |
| 8.729 |
| 8.729 |
| 9.640 |
| 9.640 |
| 9.962 |
| 12.229 |
| 19.287 |
| 19.287 |
| 19.475 |
| 19.475 |
| 22.944 |
| 23.179 |
| 33.250 |
| 33.487 |
| 38.905 |
| 38.905 |
| 39.389 |
| 39.389 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-28199 |