Cl2Tl1
MatHub2d-454-Cl2Tl1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-7.798 |
| Free energy / atom (eV) |
-2.599 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.334 | 4.334 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.328 | 4.328 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.053 eV |
| Vacuum level |
1.426 eV |
| VBM |
-5.054 eV |
| CBM |
-5.050 eV |
| Work function |
6.479 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.053 eV |
| Vacuum level |
1.426 eV |
| VBM |
-5.054 eV |
| CBM |
-5.050 eV |
| Work function |
6.479 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
9.846 |
6.868 |
0.000 |
| yy |
6.868 |
9.846 |
-0.000 |
| xy |
0.000 |
-0.000 |
1.489 |
| Phonon mode at Γ point (THz) |
| -0.009 |
| -0.009 |
| -0.003 |
| 2.483 |
| 2.483 |
| 2.569 |
| 2.569 |
| 4.230 |
| 4.619 |
| Property |
Value |
| from where |
c2db-948 |
