• Formula : TiO2
  • Space Group : P4_2/mnm (136)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.6092
    b = 4.6092
    c = 2.9673
    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 = 1.8907 eV
    Direct Gap = 1.891 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Boron incorporation into rutile. Phase equilibria and structure considerations,
    Journal of Solid State Chemistry 127, 240 (1996)

Band structure with spin-orbit coupling