Cl2Cr1
MatHub2d-399-Cl2Cr1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-12.111 |
| Free energy / atom (eV) |
-4.037 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.649 | 3.649 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.598 | 3.598 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.650 eV |
| Vacuum level |
1.839 eV |
| VBM |
-2.650 eV |
| CBM |
-2.649 eV |
| Work function |
4.489 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.650 eV |
| Vacuum level |
1.839 eV |
| VBM |
-2.650 eV |
| CBM |
-2.649 eV |
| Work function |
4.489 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
23.211 |
9.003 |
-0.000 |
| yy |
9.003 |
23.211 |
-0.000 |
| xy |
-0.000 |
-0.000 |
7.104 |
| Phonon mode at Γ point (THz) |
| -0.010 |
| -0.001 |
| -0.001 |
| 4.680 |
| 4.680 |
| 6.327 |
| 6.602 |
| 6.602 |
| 6.788 |
| Property |
Value |
| from where |
c2db-866 |
