• Formula : CsBO2
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 13.637
    b = 13.637
    c = 8.365
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 144
  • Band gap = 4.077 eV
    Direct Gap = 4.084 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung und Kristallstruktur von Cs B O2,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 620, 1867 (1994)

Band structure with spin-orbit coupling