• Formula : BaTiO3
  • Space Group : C2mm (38)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.0094
    b = 5.6214
    c = 5.6386
    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 = 0.002 eV
    Metallicity = 0.621
    Topological Z2 indices ν = (1;011)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 161341

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes