Cl6Rh2
MatHub2d-501-Cl6Rh2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-21.633 |
| Free energy / atom (eV) |
-2.704 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.597 | 6.597 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.656 | 6.656 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.140 eV |
| Vacuum level |
1.446 eV |
| VBM |
-5.141 eV |
| CBM |
-5.137 eV |
| Work function |
6.586 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.140 eV |
| Vacuum level |
1.446 eV |
| VBM |
-5.141 eV |
| CBM |
-5.137 eV |
| Work function |
6.586 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
27.478 |
10.709 |
0.000 |
| yy |
10.709 |
27.478 |
0.000 |
| xy |
0.000 |
0.000 |
8.384 |
| Phonon mode at Γ point (THz) |
| -4.788 |
| -4.338 |
| -2.589 |
| -2.589 |
| -1.574 |
| -1.574 |
| -0.640 |
| -0.640 |
| -0.003 |
| -0.002 |
| -0.002 |
| 1.413 |
| 3.288 |
| 3.288 |
| 3.673 |
| 3.673 |
| 4.287 |
| 4.287 |
| 4.862 |
| 5.351 |
| 5.394 |
| 5.668 |
| 5.668 |
| 7.226 |
| Property |
Value |
| from where |
c2db-1308 |
