Cl2Tb2
MatHub2d-451-Cl2Tb2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-18.671 |
| Free energy / atom (eV) |
-4.668 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.728 | 3.728 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.765 | 3.765 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.892 eV |
| Vacuum level |
2.338 eV |
| VBM |
-1.893 eV |
| CBM |
-1.889 eV |
| Work function |
4.229 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.892 eV |
| Vacuum level |
2.338 eV |
| VBM |
-1.893 eV |
| CBM |
-1.889 eV |
| Work function |
4.229 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
45.886 |
19.157 |
0.000 |
| yy |
19.157 |
45.886 |
-0.000 |
| xy |
0.000 |
-0.000 |
13.365 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.004 |
| -0.001 |
| 1.347 |
| 1.347 |
| 2.900 |
| 3.615 |
| 3.615 |
| 3.667 |
| 3.667 |
| 7.178 |
| 7.187 |
| Property |
Value |
| from where |
JVASP-27926 |
