Br2Y1
MatHub2d-204-Br2Y1
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-14.621 |
| Free energy / atom (eV) |
-4.874 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.891 | 3.891 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.891 | 3.891 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.457 eV |
| Vacuum level |
1.608 eV |
| VBM |
-1.457 eV |
| CBM |
-1.457 eV |
| Work function |
3.065 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.457 eV |
| Vacuum level |
1.608 eV |
| VBM |
-1.457 eV |
| CBM |
-1.457 eV |
| Work function |
3.065 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
29.996 |
11.526 |
-0.000 |
| yy |
11.526 |
29.996 |
-0.000 |
| xy |
-0.000 |
-0.000 |
9.235 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| -0.001 |
| 0.000 |
| 3.103 |
| 3.103 |
| 4.095 |
| 5.043 |
| 5.043 |
| 6.752 |
| Property |
Value |
| from where |
c2db-956 |
