• Formula : Ag8S
  • Space Group : Imm2 (44)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.9
    b = 6.4
    c = 8.7
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 94
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.259
    Topological Z2 indices ν = (1;100)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Electron-microscope study of the structure of Ag8 S formed in the initial stage of silver sulfidation,
    Acta Crystallographica B (39,1983-) 51, 149 (1995)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes