• Formula : Ti3O5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.9695
    b = 5.0739
    c = 7.1817
    α = 90.0
    β = 109.8633
    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 = 0.005 eV
    Metallicity = 0.399
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural Phase Transition between \g-Ti3O5and \d-Ti3O5by Breaking of a One-Dimensionally Conducting Pathway,
    Crystal Growth & Design 15, 653 (2015)

Band structure with spin-orbit coupling