• Formula : TiFeO3
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.1182
    b = 5.1182
    c = 14.1566
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 76
  • Band gap = 0.0976 eV
    Direct Gap = 0.174 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of ilmenite (FeTiO3) at high temperature and high pressure 600 deg C,
    American Mineralogist 69, 176 (1984)

Band structure with spin-orbit coupling