O2V1
MatHub2d-927-O2V1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-22.456 |
| Free energy / atom (eV) |
-7.485 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.753 | 2.753 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.779 | 2.779 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.493 eV |
| Vacuum level |
2.050 eV |
| VBM |
-5.504 eV |
| CBM |
-5.492 eV |
| Work function |
7.542 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.493 eV |
| Vacuum level |
2.050 eV |
| VBM |
-5.504 eV |
| CBM |
-5.492 eV |
| Work function |
7.542 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
182.126 |
70.435 |
0.000 |
| yy |
70.435 |
182.126 |
0.000 |
| xy |
0.000 |
0.000 |
55.846 |
| Phonon mode at Γ point (THz) |
| -0.014 |
| -0.014 |
| -0.005 |
| 6.331 |
| 6.331 |
| 7.325 |
| 7.325 |
| 18.779 |
| 20.707 |
| Property |
Value |
| from where |
c2db-650 |
