• Formula : TiO2
  • Space Group : P-62m (189)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.33
    b = 5.33
    c = 3.127
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 72
  • Band gap = 0.9234 eV
    Direct Gap = 0.923 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 189324

Band structure with spin-orbit coupling