S1Zn1
MatHub2d-1876-S1Zn1
| Property |
Value |
| Space group |
(123, 'P4/mmm') |
| Crystal system |
square |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-5.290 |
| Free energy / atom (eV) |
-2.645 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.394 | 3.394 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.347 | 3.347 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.245 eV |
| Vacuum level |
0.829 eV |
| VBM |
-4.247 eV |
| CBM |
-4.244 eV |
| Work function |
5.074 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.245 eV |
| Vacuum level |
0.829 eV |
| VBM |
-4.247 eV |
| CBM |
-4.244 eV |
| Work function |
5.074 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
79.927 |
36.844 |
0.000 |
| yy |
36.844 |
79.927 |
0.000 |
| xy |
0.000 |
0.000 |
19.111 |
| Phonon mode at Γ point (THz) |
| -0.013 |
| -0.002 |
| -0.002 |
| 3.182 |
| 8.009 |
| 8.009 |
| Property |
Value |
| from where |
c2db-1515 |
