• Formula : Ca(BIr)2
  • Space Group : Fddd (70)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.727
    b = 9.257
    c = 5.877
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 100
  • Band gap = 0.0 eV
    Direct Gap = 0.111 eV
    Metallicity = 0.238
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung und Kristallstruktur von Ca Rh2 B2 und Ca Ir2 B2,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 33, 1430 (1978)

Band structure with spin-orbit coupling