• Formula : CaZnSiH2O5
  • Space Group : Cc (9)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 5.131
    b = 15.928
    c = 5.422
    α = 90.0
    β = 103.39
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 116
  • Band gap = 3.6898 eV
    Direct Gap = 3.739 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 200432

Band structure with spin-orbit coupling