• Formula : V2Te2O7F2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.882
    b = 5.112
    c = 7.243
    α = 108.17
    β = 91.64
    γ = 92.63
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 94
  • Band gap = 0.0608 eV
    Direct Gap = 0.151 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    New vanadium(IV) and titanium(IV) oxyfluorotellurates(IV): V~2~Te~2~O~7~F~2~ and TiTeO~3~F~2~,
    Acta Crystallographica Section C 65, i1 (2009)

Band structure with spin-orbit coupling