• Formula : H5C3BrN
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.4488
    b = 6.089
    c = 8.701
    α = 103.616
    β = 104.616
    γ = 101.392
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 58
  • Band gap = 2.9198 eV
    Direct Gap = 2.977 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling