• Formula : Ag2S
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.1266
    b = 6.6989
    c = 7.8383
    α = 90.0
    β = 99.672
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 112
  • Band gap = 0.0315 eV
    Direct Gap = 0.032 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Compression of Silver Sulfide: X-ray Diffraction Measurements and Total-Energy Calculations,
    Inorganic Chemistry 51, 5289 (2012)

Band structure with spin-orbit coupling