• Formula : AsBr3
  • Space Group : P2_12_12_1 (19)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 10.15
    b = 12.07
    c = 4.31
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 2.8654 eV
    Direct Gap = 2.924 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur von Arsen- und Antimontribromid,
    Kongelige Norske Videnskapers Selskab, Forhandlinger 8, 3 (1935)

Band structure with spin-orbit coupling