• Formula : BaTiO3
  • Space Group : R3m (160)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 3.966
    b = 3.966
    c = 3.966
    α = 89.958
    β = 89.958
    γ = 89.958
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 40
  • Band gap = 2.0696 eV
    Direct Gap = 2.225 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 186461

Band structure with spin-orbit coupling