• Formula : ICl3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.402
    b = 5.6323
    c = 8.307
    α = 71.756
    β = 78.314
    γ = 81.092
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 56
  • Band gap = 1.572 eV
    Direct Gap = 1.573 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structures and Stability of Molecular InBr3Pyx (x= 1-3) Complexes: Unexpected Solid State Stabilization of Dimeric In2Br6Py4As Compared to Valence-Isoelectronic Group 15 and 17 Halogen Bridging Dimers,
    Inorganic Chemistry 52, 13207 (2013)

Band structure with spin-orbit coupling