Bi2Pb6
MatHub2d-121-Bi2Pb6
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-23.458 |
| Free energy / atom (eV) |
-2.932 |
Lattice Parameters (basic)
| a, b, c (Å): | 10.458 | 10.458 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 10.560 | 10.560 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.339 eV |
| Vacuum level |
0.900 eV |
| VBM |
-3.339 eV |
| CBM |
-3.339 eV |
| Work function |
4.239 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.339 eV |
| Vacuum level |
0.900 eV |
| VBM |
-3.339 eV |
| CBM |
-3.339 eV |
| Work function |
4.239 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
9.919 |
16.796 |
-0.000 |
| yy |
16.796 |
9.919 |
-0.000 |
| xy |
-0.000 |
-0.000 |
-3.438 |
| Phonon mode at Γ point (THz) |
| -1.913 |
| -0.943 |
| -0.943 |
| -0.930 |
| -0.587 |
| -0.587 |
| -0.573 |
| -0.201 |
| -0.201 |
| -0.002 |
| -0.000 |
| 0.001 |
| 0.469 |
| 1.874 |
| 1.874 |
| 1.969 |
| 1.969 |
| 2.373 |
| 2.375 |
| 2.708 |
| 3.099 |
| 3.099 |
| 3.228 |
| 3.228 |
| Property |
Value |
| from where |
c2db-717 |
