• Formula : KZnAs
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.23
    b = 4.23
    c = 10.234
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 52
  • Band gap = 0.2879 eV
    Direct Gap = 0.288 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    K Hg As (Sb) und K Zn As - Ternaere Verbindungen mit modifizierter Ni2 In-Struktur,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 35, 114 (1980)

Band structure with spin-orbit coupling