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Formula : BaTiO
3
Space Group :
C2mm (38)
Centrosymmetric : False
Dimensionality : 3D
Structure parameters
a = 3.9594
b = 5.6266
c = 5.6435
α = 90.0
β = 90.0
γ = 90.0
Number of atoms per primitive cell = 5
Total number of electrons per primitive cell = 40
Band gap = 0.0 eV
Direct Gap = 0.012 eV
Metallicity = 0.529
Topological Z2 indices ν = (0;110)
scf.in
-
scf.out
-
bands.in
-
bands.out
Reference:
ICSD Collection Code: 154346
Band structure with spin-orbit coupling
Wannier charge center (WCC) at six time-reversal invariant planes