Cl2Tl1
MatHub2d-455-Cl2Tl1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-7.552 |
| Free energy / atom (eV) |
-2.517 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.084 | 4.084 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.080 | 4.080 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.194 eV |
| Vacuum level |
1.646 eV |
| VBM |
-5.194 eV |
| CBM |
-5.193 eV |
| Work function |
6.840 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.194 eV |
| Vacuum level |
1.646 eV |
| VBM |
-5.194 eV |
| CBM |
-5.193 eV |
| Work function |
6.840 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
15.967 |
10.813 |
-0.000 |
| yy |
10.813 |
15.967 |
-0.000 |
| xy |
-0.000 |
-0.000 |
2.577 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| -0.001 |
| 0.001 |
| 0.798 |
| 0.798 |
| 2.694 |
| 2.694 |
| 5.195 |
| 5.278 |
| Property |
Value |
| from where |
c2db-1072 |
