• Formula : BaZnF4
  • Space Group : Ccm2_1 (36)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 4.206
    b = 14.563
    c = 5.841
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 4.6253 eV
    Direct Gap = 4.625 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 16925

Band structure with spin-orbit coupling