• Formula : KAg3S2
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 12.318
    b = 12.318
    c = 12.318
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 216
  • Band gap = 1.3823 eV
    Direct Gap = 1.510 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis of M2Ag6S4 (M=Na,K) in supercritical ethylenediamine solvent: a novel solid containing unusual closed-shell bonding,
    Journal of the Chemical Society. Chemical Communications (1972-) 1993, 235 (1993)

Band structure with spin-orbit coupling