• Formula : BiI3
  • Space Group : P-3 (147)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 7.498
    b = 7.498
    c = 20.676
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 216
  • Band gap = 0.947 eV
    Direct Gap = 0.947 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur der Trijodide von Arsen, Antimon und Wismut,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 74, 67 (1930)

Band structure with spin-orbit coupling