Se2Ti2
MatHub2d-1896-Se2Ti2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-19.746 |
| Free energy / atom (eV) |
-4.937 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.160 | 4.160 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.309 | 4.309 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.339 eV |
| Vacuum level |
2.066 eV |
| VBM |
-2.339 eV |
| CBM |
-2.331 eV |
| Work function |
4.405 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.339 eV |
| Vacuum level |
2.066 eV |
| VBM |
-2.339 eV |
| CBM |
-2.331 eV |
| Work function |
4.405 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
28.622 |
22.113 |
0.000 |
| yy |
22.113 |
28.622 |
0.000 |
| xy |
0.000 |
0.000 |
12.285 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.004 |
| -0.004 |
| 3.309 |
| 3.309 |
| 3.645 |
| 4.397 |
| 6.298 |
| 6.298 |
| 7.007 |
| 7.007 |
| 7.078 |
| Property |
Value |
| from where |
c2db-820 |
