• Formula : BH3NF4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.264
    b = 5.308
    c = 6.509
    α = 106.54
    β = 109.11
    γ = 95.28
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 78
  • Band gap = 7.5408 eV
    Direct Gap = 7.573 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 49614

Band structure with spin-orbit coupling