Br2Ti1
MatHub2d-196-Br2Ti1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-11.845 |
| Free energy / atom (eV) |
-3.948 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.737 | 3.737 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.817 | 3.817 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.701 eV |
| Vacuum level |
1.803 eV |
| VBM |
-2.701 eV |
| CBM |
-2.700 eV |
| Work function |
4.504 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.701 eV |
| Vacuum level |
1.803 eV |
| VBM |
-2.701 eV |
| CBM |
-2.700 eV |
| Work function |
4.504 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
24.342 |
5.192 |
-0.000 |
| yy |
5.192 |
24.342 |
0.000 |
| xy |
-0.000 |
0.000 |
9.575 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.004 |
| 0.001 |
| 2.878 |
| 2.878 |
| 3.973 |
| 5.612 |
| 5.612 |
| 7.098 |
| Property |
Value |
| from where |
c2db-944 |
