• Formula : NaB3H8
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 7.8497
    b = 5.8106
    c = 4.5754
    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 = 6.0511 eV
    Direct Gap = 6.152 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and Single Crystal Structure of Sodium Octahydrotriborate, NaB3H8.,
    Inorganic chemistry 53, 822 (2014)

Band structure with spin-orbit coupling