• Formula : Li2TiF6
  • Space Group : P4_2/mnm (136)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.63
    b = 4.63
    c = 8.935
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 120
  • Band gap = 4.0121 eV
    Direct Gap = 4.012 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Sur quelques composes fluores a structure rutile et trirutile,
    Journal of Solid State Chemistry 1, 100 (1969)

Band structure with spin-orbit coupling