• Formula : BiSeI
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.6967
    b = 4.2205
    c = 10.574
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 112
  • Band gap = 0.8997 eV
    Direct Gap = 0.935 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Bismuth selenide iodide,
    Acta Crystallographica Section C 56, e1 (2000)

Band structure with spin-orbit coupling