O6Pb2
MatHub2d-1644-O6Pb2
| Property |
Value |
| Space group |
(18, 'P2_12_12') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.09 |
| Free energy (eV) |
-41.276 |
| Free energy / atom (eV) |
-5.159 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.871 | 4.222 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.842 | 4.287 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.09 eV |
| E-fermi |
-2.761 eV |
| Vacuum level |
1.947 eV |
| VBM |
-2.803 eV |
| CBM |
-2.712 eV |
| Work function |
4.708 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.09 eV |
| E-fermi |
-2.761 eV |
| Vacuum level |
1.947 eV |
| VBM |
-2.803 eV |
| CBM |
-2.712 eV |
| Work function |
4.708 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
27.338 |
6.822 |
0.000 |
| yy |
6.822 |
37.625 |
0.000 |
| xy |
0.000 |
0.000 |
8.992 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-1770 |
