• Formula : BH6N
  • Space Group : Cmc2_1 (36)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.7136
    b = 5.9439
    c = 5.1841
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 28
  • Band gap = 6.5504 eV
    Direct Gap = 6.904 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 181422

Band structure with spin-orbit coupling