• Formula : TiO2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 12.1904
    b = 3.7485
    c = 5.5296
    α = 90.0
    β = 107.039
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 2.9207 eV
    Direct Gap = 3.025 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of beta - Ti O2,
    Private Communication 1, 1 (2006)

Band structure with spin-orbit coupling