• Formula : Ag3SI
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.89
    b = 4.89
    c = 4.89
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 46
  • Band gap = 0.5828 eV
    Direct Gap = 0.818 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure investigations, atomic potentials, and phase transitions of the fast ionic conductor Ag3 S I,
    Solid State Ionics 5, 493 (1981)

Band structure with spin-orbit coupling