• Formula : TiO2
  • Space Group : P4_2/mnm (136)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.594
    b = 4.594
    c = 2.959
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 48
  • Band gap = 1.9813 eV
    Direct Gap = 1.981 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Uber die verfeinerung der kristallstrukturbestimmung einiger vertreter des rutiltyps: TiO2, SnO2, GeO2 und MgF2,
    Acta Crystallographica 9, 515 (1956)

Band structure with spin-orbit coupling