• Formula : NaB3H8
  • Space Group : Pmmn (59)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.9244
    b = 4.7507
    c = 5.8046
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 52
  • Band gap = 4.6954 eV
    Direct Gap = 4.695 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 260964

Band structure with spin-orbit coupling