Bi2Si6
MatHub2d-128-Bi2Si6
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-33.091 |
| Free energy / atom (eV) |
-4.136 |
Lattice Parameters (basic)
| a, b, c (Å): | 8.576 | 8.576 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 8.607 | 8.607 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.451 eV |
| Vacuum level |
1.057 eV |
| VBM |
-3.455 eV |
| CBM |
-3.450 eV |
| Work function |
4.507 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.451 eV |
| Vacuum level |
1.057 eV |
| VBM |
-3.455 eV |
| CBM |
-3.450 eV |
| Work function |
4.507 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
28.968 |
33.076 |
-0.000 |
| yy |
33.076 |
28.968 |
0.000 |
| xy |
-0.000 |
0.000 |
-2.054 |
| Phonon mode at Γ point (THz) |
| -3.355 |
| -2.951 |
| -1.185 |
| -0.795 |
| -0.795 |
| -0.007 |
| -0.007 |
| 0.013 |
| 1.139 |
| 1.139 |
| 1.415 |
| 1.415 |
| 2.351 |
| 5.562 |
| 5.562 |
| 6.881 |
| 6.881 |
| 8.129 |
| 11.350 |
| 11.350 |
| 11.423 |
| 13.988 |
| 13.988 |
| 15.272 |
| Property |
Value |
| from where |
c2db-718 |
