• Formula : CaZnSO
  • Space Group : P6_3mc (186)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 3.75726
    b = 3.75726
    c = 11.4013
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 68
  • Band gap = 2.7339 eV
    Direct Gap = 2.734 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 245309

Band structure with spin-orbit coupling