Br2Tl1
MatHub2d-198-Br2Tl1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-6.993 |
| Free energy / atom (eV) |
-2.331 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.436 | 4.436 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.452 | 4.452 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.830 eV |
| Vacuum level |
1.616 eV |
| VBM |
-4.830 eV |
| CBM |
-4.830 eV |
| Work function |
6.446 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.830 eV |
| Vacuum level |
1.616 eV |
| VBM |
-4.830 eV |
| CBM |
-4.830 eV |
| Work function |
6.446 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
6.104 |
4.349 |
-0.000 |
| yy |
4.349 |
6.104 |
0.000 |
| xy |
-0.000 |
0.000 |
0.878 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| 0.001 |
| 1.726 |
| 1.726 |
| 1.869 |
| 1.869 |
| 2.661 |
| 3.466 |
| Property |
Value |
| from where |
c2db-1940 |
