Br2In1
MatHub2d-157-Br2In1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-7.624 |
| Free energy / atom (eV) |
-2.541 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.330 | 4.330 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.323 | 4.323 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.775 eV |
| Vacuum level |
1.574 eV |
| VBM |
-3.776 eV |
| CBM |
-3.772 eV |
| Work function |
5.349 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.775 eV |
| Vacuum level |
1.574 eV |
| VBM |
-3.776 eV |
| CBM |
-3.772 eV |
| Work function |
5.349 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
6.918 |
7.255 |
0.000 |
| yy |
7.255 |
6.918 |
0.000 |
| xy |
0.000 |
0.000 |
-0.168 |
| Phonon mode at Γ point (THz) |
| -0.006 |
| -0.006 |
| -0.001 |
| 2.016 |
| 2.016 |
| 2.143 |
| 2.143 |
| 3.049 |
| 4.402 |
| Property |
Value |
| from where |
c2db-887 |
