• Formula : AgI
  • Space Group : P6_3mc (186)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 4.5979
    b = 4.5979
    c = 15.029
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 72
  • Band gap = 0.7513 eV
    Direct Gap = 0.751 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The 4h polytype of silver iodide,
    Acta Crystallographica B (24,1968-38,1982) 31, 1482 (1975)

Band structure with spin-orbit coupling