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Formula : Ca(BH
4
)
2
Space Group :
I-42d (122)
Centrosymmetric : False
Dimensionality : 1D
Structure parameters
a = 5.8446
b = 5.8446
c = 13.2279
α = 90.0
β = 90.0
γ = 90.0
Number of atoms per primitive cell = 22
Total number of electrons per primitive cell = 48
Band gap = 5.277 eV
Direct Gap = 5.461 eV
Metallicity = 0.000
Topological Z2 indices ν = (0;000)
scf.in
-
scf.out
-
bands.in
-
bands.out
Reference:
ICSD Collection Code: 163263
Band structure with spin-orbit coupling