• Formula : PI2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.461
    b = 7.044
    c = 7.346
    α = 80.75
    β = 73.85
    γ = 81.78
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 38
  • Band gap = 1.551 eV
    Direct Gap = 1.551 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Diphosphorus Tetraiodide at 120K,
    Acta Crystallographica Section C 52, 290 (1996)

Band structure with spin-orbit coupling