• Formula : Ca3(BO3)2
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.631
    b = 8.631
    c = 11.855
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 144
  • Band gap = 5.0031 eV
    Direct Gap = 5.012 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur kristallstruktur des calcium-borates Ca3(BO3)2 Locality: synthetic,
    Neues Jahrbuch fur Mineralogie, Monatshefte 1969, 142 (1969)

Band structure with spin-orbit coupling