• Formula : AgI
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.31
    b = 4.31
    c = 4.31
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 18
  • Band gap = 0.0 eV
    Direct Gap = 0.256 eV
    Metallicity = 0.053
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Rapidly running transitions at high pressure,
    Proceedings of the National Academy of Sciences, U.S.A. 48, 982 (1962)

Band structure with spin-orbit coupling