• Formula : Na3(CuS)4
  • Space Group : Pbam (55)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 14.624
    b = 7.163
    c = 3.771
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 190
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.997
    Topological Z2 indices ν = (0;100)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Na3 Cu4 S4 - ein Thiocuprat mit unverknuepften (Cu4 S4)-Ketten,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 34, 396 (1979)

Band structure with spin-orbit coupling