• Formula : K2NaBP2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 12.5614
    b = 5.0031
    c = 12.0919
    α = 90.0
    β = 120.94
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 1.8181 eV
    Direct Gap = 1.907 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 300133

Band structure with spin-orbit coupling