• Formula : Ba4LiCu(CO5)2
  • Space Group : I-42m (121)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 5.7666
    b = 5.7666
    c = 15.2614
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 122
  • Band gap = 1.1212 eV
    Direct Gap = 1.566 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthese und Roentgenstrukturanalyse von Ba4 Li Cu O4 (C O3)2,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-) 50, 56 (1995)

Band structure with spin-orbit coupling