• Formula : TiO2
  • Space Group : I4_1/amd (141)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.804
    b = 3.804
    c = 9.614
    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 = 2.1406 eV
    Direct Gap = 2.472 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the structure of anatase at several temperatures Sample: T = 800 C Locality: Legenbach quarry, Binnatal, Switzerland,
    Zeitschrift fur Kristallographie 136, 273 (1972)

Band structure with spin-orbit coupling