• Formula : Ca2BAsO8
  • Space Group : I-4 (82)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 7.11
    b = 7.11
    c = 6.2
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 76
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.486
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of cahnite, Ca2BAsO4(OH)4,
    American Mineralogist 46, 1077 (1961)

Band structure with spin-orbit coupling