• Formula : K3B6BrO10
  • Space Group : R3m (160)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.1153
    b = 10.1153
    c = 8.8592
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 112
  • Band gap = 5.2393 eV
    Direct Gap = 5.245 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal growth and optical properties of a noncentrosymmetric haloid borate, K3B6O10Br,
    CrystEngComm 13, 2899 (2011)

Band structure with spin-orbit coupling