• Formula : TiO2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.589
    b = 4.849
    c = 4.736
    α = 90.0
    β = 98.6
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 1.2133 eV
    Direct Gap = 1.213 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Size effects on the structure and phase transition behavior of baddeleyite TiO2,
    Solid State Communications 134, 541 (2005)

Band structure with spin-orbit coupling