• Formula : KRuO4
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.609
    b = 5.609
    c = 12.991
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 98
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.694
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal Structure of Potassium Perruthenate, K Ru O~4~,
    Journal of the American Chemical Society 76, 3317 (1954)

Band structure with spin-orbit coupling