Rh1Se2
MatHub2d-998-Rh1Se2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-11.615 |
| Free energy / atom (eV) |
-3.872 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.558 | 3.558 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.503 | 3.503 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.538 eV |
| Vacuum level |
1.963 eV |
| VBM |
-2.542 eV |
| CBM |
-2.527 eV |
| Work function |
4.501 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.538 eV |
| Vacuum level |
1.963 eV |
| VBM |
-2.542 eV |
| CBM |
-2.527 eV |
| Work function |
4.501 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
38.203 |
14.383 |
0.000 |
| yy |
14.383 |
38.203 |
-0.000 |
| xy |
0.000 |
-0.000 |
11.910 |
| Phonon mode at Γ point (THz) |
| -2.147 |
| -0.003 |
| -0.003 |
| 0.031 |
| 3.638 |
| 3.638 |
| 5.738 |
| 6.692 |
| 6.692 |
| Property |
Value |
| from where |
c2db-601 |
