• Formula : Na3AgS2
  • Space Group : Ibam (72)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.38
    b = 12.581
    c = 6.896
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 2.2573 eV
    Direct Gap = 2.527 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ein Thioargentat mit isolierten Anionen,
    Journal of the Less-Common Metals 106, 95 (1985)

Band structure with spin-orbit coupling