• Formula : Ba(ZnAs)2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.01
    b = 4.246
    c = 10.91
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 176
  • Band gap = 0.1744 eV
    Direct Gap = 0.174 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Struktur der Verbindungen Ba Zn2 P2 und Ba Zn2 As2,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 33, 151 (1978)

Band structure with spin-orbit coupling