• Formula : NaZrCuS3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.688
    b = 12.838
    c = 9.726
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 84
  • Band gap = 0.5112 eV
    Direct Gap = 0.542 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 73887

Band structure with spin-orbit coupling