I2O2Pb2
MatHub2d-1544-I2O2Pb2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-23.938 |
| Free energy / atom (eV) |
-3.990 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.969 | 4.297 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.970 | 4.314 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.998 eV |
| Vacuum level |
3.012 eV |
| VBM |
-3.000 eV |
| CBM |
-2.996 eV |
| Work function |
6.010 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.998 eV |
| Vacuum level |
3.012 eV |
| VBM |
-3.000 eV |
| CBM |
-2.996 eV |
| Work function |
6.010 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
42.997 |
10.449 |
0.000 |
| yy |
10.449 |
45.484 |
0.000 |
| xy |
0.000 |
0.000 |
17.813 |
| Phonon mode at Γ point (THz) |
| -0.016 |
| -0.011 |
| -0.006 |
| 0.420 |
| 0.541 |
| 1.270 |
| 1.884 |
| 1.929 |
| 2.230 |
| 2.485 |
| 2.738 |
| 3.976 |
| 5.050 |
| 6.260 |
| 7.208 |
| 7.530 |
| 8.058 |
| 11.676 |
| Property |
Value |
| from where |
c2db-286 |
