O4Re2
MatHub2d-1637-O4Re2
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-46.467 |
| Free energy / atom (eV) |
-7.745 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.998 | 2.789 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.032 | 2.809 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-4.842 eV |
| Vacuum level |
1.675 eV |
| VBM |
-4.845 eV |
| CBM |
-4.833 eV |
| Work function |
6.517 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-4.842 eV |
| Vacuum level |
1.675 eV |
| VBM |
-4.845 eV |
| CBM |
-4.833 eV |
| Work function |
6.517 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
226.224 |
60.559 |
-0.000 |
| yy |
60.559 |
179.684 |
-0.000 |
| xy |
-0.000 |
-0.000 |
74.010 |
| Phonon mode at Γ point (THz) |
| -0.037 |
| -0.016 |
| -0.008 |
| 4.867 |
| 6.211 |
| 9.450 |
| 11.900 |
| 13.403 |
| 13.460 |
| 13.815 |
| 13.845 |
| 14.233 |
| 14.738 |
| 15.692 |
| 16.342 |
| 16.671 |
| 20.504 |
| 20.995 |
| Property |
Value |
| from where |
c2db-1910 |
