• Formula : TiO2
  • Space Group : Pbcn (60)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.515
    b = 5.497
    c = 4.939
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 2.5234 eV
    Direct Gap = 2.523 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structure of Ti O2 II, a high-pressure phase of Ti O2,
    Acta Crystallographica (1,1948-23,1967) 23, 334 (1967)

Band structure with spin-orbit coupling