• Formula : TiVO4
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.494
    b = 4.552
    c = 10.005
    α = 90.0
    β = 129.79
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 196
  • Band gap = 0.0 eV
    Direct Gap = 0.011 eV
    Metallicity = 0.263
    Topological Z2 indices ν = (0;010)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Tivanite, a new oxyhydroxide mineral from Western Australia, and its structural relationship to rutile and diaspore,
    American Mineralogist 66, 866 (1981)

Band structure with spin-orbit coupling