• Formula : Ba2ZnO3
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.833
    b = 11.376
    c = 12.585
    α = 90.0
    β = 93.63
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 200
  • Band gap = 2.883 eV
    Direct Gap = 2.885 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kristallstruktur von Ba2 Zn O3,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 612, 17 (1992)

Band structure with spin-orbit coupling