• Formula : BaTiO3
  • Space Group : C2mm (38)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 3.99
    b = 5.669
    c = 5.682
    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 = 1.9813 eV
    Direct Gap = 2.199 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 31155

Band structure with spin-orbit coupling