• Formula : BaCa(CO3)2
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.092
    b = 5.2344
    c = 6.544
    α = 90.0
    β = 106.05
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 4.8058 eV
    Direct Gap = 4.848 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of BaCa(CO3)2 (barytocalcite) Locality: Cumberland, England,
    Journal of Research of the National Bureau of Standards - Physics and Chemistry 75A, 197 (1971)

Band structure with spin-orbit coupling