• Formula : C
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.6441
    b = 5.6441
    c = 17.7137
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 1
    Total number of electrons per primitive cell = 4
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.323
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their Solid Solution,
    Journal of the American Chemical Society 133, 2691 (2011)

Band structure with spin-orbit coupling