Cd1S1
MatHub2d-1751-Cd1S1
| Property |
Value |
| Space group |
(123, 'P4/mmm') |
| Crystal system |
square |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-4.939 |
| Free energy / atom (eV) |
-2.470 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.668 | 3.668 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.676 | 3.676 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.037 eV |
| Vacuum level |
0.754 eV |
| VBM |
-4.042 eV |
| CBM |
-4.030 eV |
| Work function |
4.792 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.037 eV |
| Vacuum level |
0.754 eV |
| VBM |
-4.042 eV |
| CBM |
-4.030 eV |
| Work function |
4.792 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
59.858 |
29.761 |
0.000 |
| yy |
29.761 |
59.858 |
0.000 |
| xy |
0.000 |
0.000 |
12.998 |
| Phonon mode at Γ point (THz) |
| -0.035 |
| -0.003 |
| -0.003 |
| 2.648 |
| 6.623 |
| 6.623 |
| Property |
Value |
| from where |
c2db-1487 |
