• Formula : Ca2B5H2ClO10
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.452
    b = 6.559
    c = 6.286
    α = 61.6
    β = 118.72
    γ = 105.86
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 104
  • Band gap = 5.2078 eV
    Direct Gap = 5.348 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the Structure of Hilgardite-1A,
    Acta Crystallographica Section C 50, 653 (1994)

Band structure with spin-orbit coupling