• Formula : C5S3
  • Space Group : Immm (71)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.3935
    b = 4.3687
    c = 11.9851
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 38
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.705
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Experimental Electron Density of the Complex Carbides Sc3[Fe(C2)2] and Sc3[Co(C2)2],
    Journal of the American Chemical Society 129, 9356 (2007)

Band structure with spin-orbit coupling