• Formula : RuS2
  • Space Group : Pa3 (205)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.6106
    b = 5.6106
    c = 5.6106
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 112
  • Band gap = 0.7339 eV
    Direct Gap = 0.971 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure refinement of pyrite-type ruthenium disulfide, RuS2, and ruthenium diselenide, RuSe2,
    Acta Crystallographica, Section C 46, 2003 (1990)

Band structure with spin-orbit coupling