As2Pb6
MatHub2d-58-As2Pb6
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-25.721 |
| Free energy / atom (eV) |
-3.215 |
Lattice Parameters (basic)
| a, b, c (Å): | 10.083 | 10.083 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 10.168 | 10.168 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.196 eV |
| Vacuum level |
0.817 eV |
| VBM |
-3.196 eV |
| CBM |
-3.196 eV |
| Work function |
4.013 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.196 eV |
| Vacuum level |
0.817 eV |
| VBM |
-3.196 eV |
| CBM |
-3.196 eV |
| Work function |
4.013 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
12.354 |
14.905 |
0.000 |
| yy |
14.905 |
12.354 |
0.000 |
| xy |
0.000 |
0.000 |
-1.275 |
| Phonon mode at Γ point (THz) |
| -1.353 |
| -1.345 |
| -0.865 |
| -0.865 |
| -0.426 |
| -0.384 |
| -0.384 |
| -0.000 |
| -0.000 |
| 0.008 |
| 0.206 |
| 0.206 |
| 0.668 |
| 1.974 |
| 1.974 |
| 2.145 |
| 2.145 |
| 2.514 |
| 2.839 |
| 3.047 |
| 5.385 |
| 5.385 |
| 5.514 |
| 5.514 |
| Property |
Value |
| from where |
c2db-726 |
