Ca2Si2
MatHub2d-1298-Ca2Si2
| Property |
Value |
| Space group |
(51, 'Pmma') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-15.799 |
| Free energy / atom (eV) |
-3.950 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.886 | 4.348 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.875 | 4.331 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-0.536 eV |
| Vacuum level |
1.324 eV |
| VBM |
-0.541 eV |
| CBM |
-0.531 eV |
| Work function |
1.860 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-0.536 eV |
| Vacuum level |
1.324 eV |
| VBM |
-0.541 eV |
| CBM |
-0.531 eV |
| Work function |
1.860 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
65.008 |
12.442 |
0.000 |
| yy |
12.442 |
49.335 |
-0.000 |
| xy |
0.000 |
-0.000 |
33.213 |
| Phonon mode at Γ point (THz) |
| -0.006 |
| -0.004 |
| -0.001 |
| 4.136 |
| 4.696 |
| 4.819 |
| 5.413 |
| 7.093 |
| 7.094 |
| 8.005 |
| 9.584 |
| 11.323 |
| Property |
Value |
| from where |
JVASP-6874 |
