• Formula : BaSi2CuO6
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 7.052
    b = 7.052
    c = 11.15
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 130
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.025
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of the cyclic barium copper silicate Ba~2~Cu~2~[Si~4~O~12~] at 300 K,
    Acta Crystallographica Section C 48, 8 (1992)

Band structure with spin-orbit coupling