• Formula : Na3BP2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.9947
    b = 9.2789
    c = 9.159
    α = 90.0
    β = 111.03
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 160
  • Band gap = 1.861 eV
    Direct Gap = 2.075 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of sodium diphosphidoborate,
    Zeitschrift fuer Kristallographie (149,1979-) 193, 281 (1990)

Band structure with spin-orbit coupling