• Formula : CuAsS
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.347
    b = 3.7533
    c = 5.453
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 88
  • Band gap = 0.0 eV
    Direct Gap = 0.137 eV
    Metallicity = 0.077
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Reinvestigation of the crystal structure of lautite, CuAsS,
    Acta Crystallographica Section E 64, i22 (2008)

Band structure with spin-orbit coupling