C2H2O2V3
MatHub2d-352-C2H2O2V3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-61.782 |
| Free energy / atom (eV) |
-6.865 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.994 | 2.994 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.066 | 3.066 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
1.545 eV |
| Vacuum level |
3.017 eV |
| VBM |
1.544 eV |
| CBM |
1.545 eV |
| Work function |
1.473 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
1.545 eV |
| Vacuum level |
3.017 eV |
| VBM |
1.544 eV |
| CBM |
1.545 eV |
| Work function |
1.473 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
222.116 |
37.204 |
-0.000 |
| yy |
37.204 |
222.116 |
-0.000 |
| xy |
-0.000 |
-0.000 |
92.456 |
| Phonon mode at Γ point (THz) |
| -0.007 |
| -0.007 |
| -0.006 |
| 3.081 |
| 3.081 |
| 4.864 |
| 5.108 |
| 5.108 |
| 7.016 |
| 7.016 |
| 7.126 |
| 7.126 |
| 7.936 |
| 12.013 |
| 12.013 |
| 12.129 |
| 12.129 |
| 12.134 |
| 13.002 |
| 14.455 |
| 15.963 |
| 16.825 |
| 16.825 |
| 17.149 |
| 17.149 |
| 109.031 |
| 109.087 |
| Property |
Value |
| from where |
c2db-1436 |
