• Formula : Cs3BP2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.8344
    b = 9.6736
    c = 9.8592
    α = 90.0
    β = 109.77
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 1.8676 eV
    Direct Gap = 1.908 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of cesium diphosphidoborate,
    Zeitschrift fuer Kristallographie (149,1979-) 193, 297 (1990)

Band structure with spin-orbit coupling