Re1Se2
MatHub2d-989-Re1Se2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-16.868 |
| Free energy / atom (eV) |
-5.623 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.456 | 3.456 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.358 | 3.358 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.969 eV |
| Vacuum level |
1.940 eV |
| VBM |
-1.976 eV |
| CBM |
-1.965 eV |
| Work function |
3.908 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.969 eV |
| Vacuum level |
1.940 eV |
| VBM |
-1.976 eV |
| CBM |
-1.965 eV |
| Work function |
3.908 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-37.244 |
-25.041 |
-0.000 |
| yy |
-25.041 |
-37.244 |
0.000 |
| xy |
-0.000 |
0.000 |
-6.101 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| 0.001 |
| 0.001 |
| 4.617 |
| 4.617 |
| 5.523 |
| 5.954 |
| 6.406 |
| 6.406 |
| Property |
Value |
| from where |
c2db-593 |
