• Formula : Ti3H2O7
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 16.038
    b = 3.7533
    c = 9.1982
    α = 90.0
    β = 101.414
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 160
  • Band gap = 1.9314 eV
    Direct Gap = 1.964 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ion-Exchange Synthesis, Crystal Structure, and Physical Properties of Hydrogen Titanium Oxide H2Ti3O7,
    Inorganic Chemistry 52, 13861 (2013)

Band structure with spin-orbit coupling