Cl4Ti2
MatHub2d-1429-Cl4Ti2
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-25.939 |
| Free energy / atom (eV) |
-4.323 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.913 | 3.250 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.988 | 3.552 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.239 eV |
| Vacuum level |
1.881 eV |
| VBM |
-2.239 eV |
| CBM |
-2.239 eV |
| Work function |
4.120 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.239 eV |
| Vacuum level |
1.881 eV |
| VBM |
-2.239 eV |
| CBM |
-2.239 eV |
| Work function |
4.120 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
53.606 |
8.568 |
0.000 |
| yy |
8.568 |
28.944 |
0.000 |
| xy |
0.000 |
0.000 |
14.940 |
| Phonon mode at Γ point (THz) |
| -0.010 |
| -0.003 |
| -0.003 |
| 3.169 |
| 3.830 |
| 4.721 |
| 4.864 |
| 5.076 |
| 5.084 |
| 5.787 |
| 6.369 |
| 6.580 |
| 6.686 |
| 7.078 |
| 7.165 |
| 7.502 |
| 8.637 |
| 10.336 |
| Property |
Value |
| from where |
c2db-1937 |
