• Formula : Li2PtF6
  • Space Group : P4_2/mnm (136)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.6427
    b = 4.6427
    c = 9.1234
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 116
  • Band gap = 2.4866 eV
    Direct Gap = 2.518 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Li~2~PtF~6~ revisited,
    Acta Crystallographica Section E 70, i43 (2014)

Band structure with spin-orbit coupling