• Formula : Ti4O7
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.59
    b = 7.128
    c = 12.483
    α = 95.03
    β = 95.34
    γ = 108.89
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 180
  • Band gap = 0.0 eV
    Direct Gap = 0.019 eV
    Metallicity = 0.308
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural aspect of the metal-insulator transition in Ti4 O7,
    Journal of Solid State Chemistry 6, 213 (1973)

Band structure with spin-orbit coupling