• Formula : As(BrF2)3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.644
    b = 5.641
    c = 9.81
    α = 99.16
    β = 86.61
    γ = 100.11
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 136
  • Band gap = 1.7771 eV
    Direct Gap = 1.828 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 33811

Band structure with spin-orbit coupling