Cl2Cr1
MatHub2d-400-Cl2Cr1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-11.531 |
| Free energy / atom (eV) |
-3.844 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.502 | 3.502 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.558 | 3.558 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.213 eV |
| Vacuum level |
1.724 eV |
| VBM |
-3.216 eV |
| CBM |
-3.211 eV |
| Work function |
4.937 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.213 eV |
| Vacuum level |
1.724 eV |
| VBM |
-3.216 eV |
| CBM |
-3.211 eV |
| Work function |
4.937 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
27.441 |
17.559 |
0.000 |
| yy |
17.559 |
27.441 |
0.000 |
| xy |
0.000 |
0.000 |
4.941 |
| Phonon mode at Γ point (THz) |
| -5.027 |
| -5.027 |
| -3.699 |
| -2.289 |
| -2.289 |
| 0.018 |
| 0.018 |
| 0.019 |
| 6.499 |
| Property |
Value |
| from where |
c2db-990 |
