• Formula : Ti3O5
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.757
    b = 3.802
    c = 9.452
    α = 90.0
    β = 93.11
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 132
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.552
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Note on the crystal structure of trititanium pentoxide,
    Acta Chemica Scandinavica (1-27,1973-42,1988) 11, 1606 (1957)

Band structure with spin-orbit coupling