• Formula : Ti4O5
  • Space Group : I4/m (87)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.597
    b = 6.597
    c = 4.171
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 78
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.821
    Topological Z2 indices ν = (1;111)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 174033

Band structure with spin-orbit coupling