S2Zr2
MatHub2d-1883-S2Zr2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-29.277 |
| Free energy / atom (eV) |
-7.319 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.411 | 4.411 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.410 | 4.410 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.360 eV |
| Vacuum level |
1.998 eV |
| VBM |
-2.360 eV |
| CBM |
-2.360 eV |
| Work function |
4.358 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.360 eV |
| Vacuum level |
1.998 eV |
| VBM |
-2.360 eV |
| CBM |
-2.360 eV |
| Work function |
4.358 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
19.592 |
55.830 |
-0.000 |
| yy |
55.830 |
19.592 |
0.000 |
| xy |
-0.000 |
0.000 |
20.422 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| -0.001 |
| 3.561 |
| 5.107 |
| 5.107 |
| 7.763 |
| 8.615 |
| 9.461 |
| 9.461 |
| 9.603 |
| 9.603 |
| Property |
Value |
| from where |
c2db-835 |
