• Formula : BaTiO3
  • Space Group : P4/mmm (123)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.993
    b = 3.993
    c = 4.034
    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 = 0.004 eV
    Metallicity = 0.613
    Topological Z2 indices ν = (0;110)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 109327

Band structure with spin-orbit coupling