S2Ti2
MatHub2d-1880-S2Ti2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-21.504 |
| Free energy / atom (eV) |
-5.376 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.096 | 4.096 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.116 | 4.116 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.508 eV |
| Vacuum level |
1.640 eV |
| VBM |
-2.511 eV |
| CBM |
-2.507 eV |
| Work function |
4.149 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.508 eV |
| Vacuum level |
1.640 eV |
| VBM |
-2.511 eV |
| CBM |
-2.507 eV |
| Work function |
4.149 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
31.941 |
39.180 |
0.000 |
| yy |
39.180 |
31.941 |
0.000 |
| xy |
0.000 |
0.000 |
20.566 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.001 |
| -0.001 |
| 5.029 |
| 5.625 |
| 5.625 |
| 7.937 |
| 9.998 |
| 10.118 |
| 10.118 |
| 10.382 |
| 10.382 |
| Property |
Value |
| from where |
c2db-819 |
