S2Zr2
MatHub2d-1884-S2Zr2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-30.846 |
| Free energy / atom (eV) |
-7.711 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.549 | 3.549 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.545 | 3.545 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.793 eV |
| Vacuum level |
2.546 eV |
| VBM |
-0.793 eV |
| CBM |
-0.792 eV |
| Work function |
3.339 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.793 eV |
| Vacuum level |
2.546 eV |
| VBM |
-0.793 eV |
| CBM |
-0.792 eV |
| Work function |
3.339 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
96.312 |
76.633 |
-0.000 |
| yy |
76.633 |
96.312 |
0.000 |
| xy |
-0.000 |
0.000 |
81.979 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| -0.001 |
| -0.001 |
| 1.489 |
| 1.489 |
| 5.590 |
| 7.342 |
| 8.002 |
| 8.435 |
| 8.435 |
| 9.093 |
| 9.093 |
| Property |
Value |
| from where |
JVASP-786 |
