• Formula : Ba2Ca(BO3)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.636
    b = 5.432
    c = 6.635
    α = 90.0
    β = 119.38
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 72
  • Band gap = 4.2772 eV
    Direct Gap = 4.277 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 80429

Band structure with spin-orbit coupling