Ca1Cl2
MatHub2d-385-Ca1Cl2
Property |
Value |
Space group |
(187, 'P-6m2') |
Crystal system |
hexagonal |
Magnetic |
No |
Band gap (PBE) (eV) |
4.78 |
Free energy (eV) |
-12.319 |
Free energy / atom (eV) |
-4.106 |
Lattice Parameters (basic)
a, b, c (Å): | 3.946 | 3.946 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
a, b, c (Å): | 3.946 | 3.946 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Property |
Value |
Band gap |
4.78 eV |
E-fermi |
-6.335 eV |
Vacuum level |
1.571 eV |
VBM |
-6.646 eV |
CBM |
-1.861 eV |
Work function |
7.906 eV |
Direct gap |
No |
Property |
Value |
Band gap |
4.78 eV |
E-fermi |
-6.276 eV |
VBM |
-6.646 eV |
CBM |
-1.862 eV |
Free energy (eV) |
-12.325 |
Free energy / atom (eV) |
-4.108 |
Property |
Value |
Band gap |
4.78 eV |
E-fermi |
-6.335 eV |
Vacuum level |
1.571 eV |
VBM |
-6.646 eV |
CBM |
-1.861 eV |
Work function |
7.906 eV |
Cij (N/m) |
xx |
yy |
xy |
xx |
31.350 |
12.770 |
-0.000 |
yy |
12.770 |
31.350 |
-0.000 |
xy |
-0.000 |
-0.000 |
9.290 |
Phonon mode at Γ point (THz) |
-0.007 |
-0.007 |
-0.006 |
2.643 |
2.643 |
5.593 |
5.593 |
7.022 |
9.010 |
Property |
Value |
from where |
c2db-980 |