• Formula : Ba(Cu2As)2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.234
    b = 4.234
    c = 24.475
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 64
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.401
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthese und Kristallstruktur von A Cu4 As2 (A: Ca - Ba, Eu),
    Zeitschrift fuer Anorganische und Allgemeine Chemie 625, 625 (1999)

Band structure with spin-orbit coupling