Br2Zr1
MatHub2d-208-Br2Zr1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-15.431 |
| Free energy / atom (eV) |
-5.144 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.500 | 3.500 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.490 | 3.490 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.476 eV |
| Vacuum level |
2.275 eV |
| VBM |
-1.476 eV |
| CBM |
-1.474 eV |
| Work function |
3.751 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.476 eV |
| Vacuum level |
2.275 eV |
| VBM |
-1.476 eV |
| CBM |
-1.474 eV |
| Work function |
3.751 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
72.354 |
15.752 |
0.000 |
| yy |
15.752 |
72.354 |
-0.000 |
| xy |
0.000 |
-0.000 |
28.301 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.001 |
| -0.001 |
| 3.423 |
| 3.423 |
| 4.828 |
| 5.366 |
| 5.366 |
| 7.692 |
| Property |
Value |
| from where |
c2db-962 |
