• Formula : CsBF4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.66
    b = 5.8952
    c = 7.6372
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 160
  • Band gap = 7.8917 eV
    Direct Gap = 7.931 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neubestimmung der Struktur von einkristallinem Cs (B F4) im Baryt-Typ,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 628, 2212 (2002)

Band structure with spin-orbit coupling