• Formula : KZnB(H2Cl)2
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.6948
    b = 5.7668
    c = 6.893
    α = 90.0
    β = 98.369
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 84
  • Band gap = 4.9323 eV
    Direct Gap = 4.932 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 174294

Band structure with spin-orbit coupling