Cl2Re1
MatHub2d-437-Cl2Re1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-12.257 |
| Free energy / atom (eV) |
-4.086 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.048 | 3.048 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.406 | 3.406 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.346 eV |
| Vacuum level |
2.719 eV |
| VBM |
-2.346 eV |
| CBM |
-2.346 eV |
| Work function |
5.065 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.346 eV |
| Vacuum level |
2.719 eV |
| VBM |
-2.346 eV |
| CBM |
-2.346 eV |
| Work function |
5.065 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
20.653 |
10.682 |
0.000 |
| yy |
10.682 |
20.653 |
-0.000 |
| xy |
0.000 |
-0.000 |
4.986 |
| Phonon mode at Γ point (THz) |
| -5.852 |
| -5.526 |
| -5.526 |
| -2.967 |
| -2.967 |
| -0.001 |
| 0.003 |
| 0.003 |
| 7.105 |
| Property |
Value |
| from where |
c2db-1047 |
