O2Re2
MatHub2d-1834-O2Re2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-27.457 |
| Free energy / atom (eV) |
-6.864 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.592 | 3.592 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.603 | 3.603 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.916 eV |
| Vacuum level |
1.408 eV |
| VBM |
-3.916 eV |
| CBM |
-3.912 eV |
| Work function |
5.324 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.916 eV |
| Vacuum level |
1.408 eV |
| VBM |
-3.916 eV |
| CBM |
-3.912 eV |
| Work function |
5.324 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
67.992 |
230.195 |
0.000 |
| yy |
230.195 |
67.992 |
0.000 |
| xy |
0.000 |
0.000 |
27.675 |
| Phonon mode at Γ point (THz) |
| -6.532 |
| -6.532 |
| -2.176 |
| -2.176 |
| -0.008 |
| 0.006 |
| 0.006 |
| 1.816 |
| 6.086 |
| 6.086 |
| 16.106 |
| 16.179 |
| Property |
Value |
| from where |
c2db-797 |
