• Formula : YCuS2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 13.453
    b = 3.9812
    c = 6.2908
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 136
  • Band gap = 1.7825 eV
    Direct Gap = 1.837 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cu Y S2 : ein ternaeres Kupfer(I) - Yttrium(III) - Sulfid mit Ketten (1 infty)((Cu (S1)3/3 (S2)1/1)(3-)) cis-kantenverknuepfter (Cu S4)(7-) - Tetraeder,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 626, 1608 (2000)

Band structure with spin-orbit coupling