• Formula : Ti6O
  • Space Group : P-31c (163)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.14
    b = 5.14
    c = 9.48
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 156
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.371
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Interstitial Superlattice of = Ti6 O = and its Transformation,
    Journal of the Physical Society of Japan 21, 2096 (1966)

Band structure with spin-orbit coupling