• Formula : AgI
  • Space Group : P6mm (183)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.599
    b = 4.599
    c = 7.524
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 18
  • Band gap = 0.0 eV
    Direct Gap = 0.240 eV
    Metallicity = 0.249
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Pressure-induced phase transitions in AgCl, AgBr, and AgI Sample: P = 0.0 GPa, Phase II,
    Physical Review B 59, 750 (1999)

Band structure with spin-orbit coupling

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