• Formula : Ca(MgBi)2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.73
    b = 4.73
    c = 7.68
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 60
  • Band gap = 0.0171 eV
    Direct Gap = 0.017 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ternaere Erdalkali-Element(V)-Verbindungen A Mg2 B2 mit A = Ca, Sr, Ba und B = As, Sb, Bi,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (2,1947-32,1977) 32, 612 (1977)

Band structure with spin-orbit coupling