• Formula : Ca(CuS)2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.94
    b = 3.94
    c = 6.523
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 44
  • Band gap = 1.0638 eV
    Direct Gap = 1.064 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ammonothermal Crystal Growth of Sulfide Materials,
    Chemistry of Materials 10, 692 (1998)

Band structure with spin-orbit coupling