• Formula : Ba(AgS)2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.386
    b = 4.386
    c = 7.194
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 44
  • Band gap = 0.9156 eV
    Direct Gap = 0.916 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ba Ag2 S2, ein Thioargentat im Ca Al2 Si2-Strukturtyp,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 623, 1357 (1997)

Band structure with spin-orbit coupling