Br2Tl1
MatHub2d-199-Br2Tl1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-6.794 |
| Free energy / atom (eV) |
-2.265 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.186 | 4.186 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.185 | 4.185 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.833 eV |
| Vacuum level |
1.851 eV |
| VBM |
-4.834 eV |
| CBM |
-4.832 eV |
| Work function |
6.685 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.833 eV |
| Vacuum level |
1.851 eV |
| VBM |
-4.834 eV |
| CBM |
-4.832 eV |
| Work function |
6.685 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
13.480 |
7.115 |
0.000 |
| yy |
7.115 |
13.480 |
0.000 |
| xy |
0.000 |
0.000 |
3.182 |
| Phonon mode at Γ point (THz) |
| -0.007 |
| -0.007 |
| -0.004 |
| 0.696 |
| 0.696 |
| 1.975 |
| 1.975 |
| 3.302 |
| 3.841 |
| Property |
Value |
| from where |
c2db-1071 |
