• Formula : Ca3BN3
  • Space Group : P4/mmm (123)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.5494
    b = 3.5494
    c = 8.2136
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 48
  • Band gap = 0.4803 eV
    Direct Gap = 0.491 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ca3 (B N2) N - eine fehlende Verbindung im quasi-binaeren System Ca3 N2 - B N,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 628, 1959 (2002)

Band structure with spin-orbit coupling