Cl2Rh1
MatHub2d-438-Cl2Rh1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-9.377 |
| Free energy / atom (eV) |
-3.126 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.654 | 3.654 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.629 | 3.629 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.589 eV |
| Vacuum level |
1.761 eV |
| VBM |
-3.589 eV |
| CBM |
-3.588 eV |
| Work function |
5.350 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.589 eV |
| Vacuum level |
1.761 eV |
| VBM |
-3.589 eV |
| CBM |
-3.588 eV |
| Work function |
5.350 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
22.780 |
19.177 |
0.000 |
| yy |
19.177 |
22.780 |
0.000 |
| xy |
0.000 |
0.000 |
1.802 |
| Phonon mode at Γ point (THz) |
| -0.551 |
| -0.551 |
| -0.004 |
| -0.004 |
| -0.001 |
| 6.347 |
| 6.504 |
| 6.504 |
| 6.662 |
| Property |
Value |
| from where |
c2db-926 |
