• Formula : CaB6
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.145
    b = 4.145
    c = 4.145
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 28
  • Band gap = 0.1914 eV
    Direct Gap = 0.191 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structure of calcium boride, Ca B6,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 87, 181 (1934)

Band structure with spin-orbit coupling