O2Re1
MatHub2d-905-O2Re1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-22.317 |
| Free energy / atom (eV) |
-7.439 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.804 | 2.804 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.875 | 2.875 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.753 eV |
| Vacuum level |
2.016 eV |
| VBM |
-3.756 eV |
| CBM |
-3.753 eV |
| Work function |
5.769 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.753 eV |
| Vacuum level |
2.016 eV |
| VBM |
-3.756 eV |
| CBM |
-3.753 eV |
| Work function |
5.769 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-80.319 |
167.248 |
0.000 |
| yy |
167.248 |
-80.319 |
0.000 |
| xy |
0.000 |
0.000 |
-123.783 |
| Phonon mode at Γ point (THz) |
| -7.745 |
| -7.745 |
| -0.051 |
| -0.051 |
| -0.011 |
| 6.680 |
| 6.680 |
| 13.668 |
| 15.472 |
| Property |
Value |
| from where |
c2db-589 |
