S2Ta2
MatHub2d-1879-S2Ta2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-29.919 |
| Free energy / atom (eV) |
-7.480 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.858 | 3.858 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.892 | 3.892 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.399 eV |
| Vacuum level |
1.750 eV |
| VBM |
-3.400 eV |
| CBM |
-3.398 eV |
| Work function |
5.149 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.399 eV |
| Vacuum level |
1.750 eV |
| VBM |
-3.400 eV |
| CBM |
-3.398 eV |
| Work function |
5.149 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
61.603 |
53.551 |
0.000 |
| yy |
53.551 |
61.603 |
0.000 |
| xy |
0.000 |
0.000 |
55.163 |
| Phonon mode at Γ point (THz) |
| -2.922 |
| -0.002 |
| -0.001 |
| -0.001 |
| 5.756 |
| 5.756 |
| 6.758 |
| 6.758 |
| 7.464 |
| 7.464 |
| 8.366 |
| 8.540 |
| Property |
Value |
| from where |
c2db-815 |
