C2O2V3
MatHub2d-368-C2O2V3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-54.921 |
| Free energy / atom (eV) |
-7.846 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.924 | 2.924 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.937 | 2.937 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.921 eV |
| Vacuum level |
4.720 eV |
| VBM |
-1.922 eV |
| CBM |
-1.920 eV |
| Work function |
6.641 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.921 eV |
| Vacuum level |
4.720 eV |
| VBM |
-1.922 eV |
| CBM |
-1.920 eV |
| Work function |
6.641 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
315.447 |
103.081 |
-0.000 |
| yy |
103.081 |
315.447 |
0.000 |
| xy |
-0.000 |
0.000 |
106.183 |
| Phonon mode at Γ point (THz) |
| -0.018 |
| -0.018 |
| -0.011 |
| 0.384 |
| 0.384 |
| 1.095 |
| 1.095 |
| 4.874 |
| 7.218 |
| 8.643 |
| 8.643 |
| 9.158 |
| 9.158 |
| 16.068 |
| 16.068 |
| 16.092 |
| 16.650 |
| 16.930 |
| 18.030 |
| 18.030 |
| 19.889 |
| Property |
Value |
| from where |
c2db-1437 |
