• Formula : K2Os(Cl2O)2
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.99
    b = 6.99
    c = 8.75
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 74
  • Band gap = 0.7524 eV
    Direct Gap = 0.803 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of potassium osmyl chloride K~2~ Os O~2~ Cl~4~,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 87, 100 (1934)

Band structure with spin-orbit coupling