• Formula : ZrSnS3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 9.188
    b = 3.717
    c = 13.839
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 144
  • Band gap = 0.8146 eV
    Direct Gap = 0.816 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure determination of SnZrS~3~,
    Acta Crystallographica Section C 49, 2060 (1993)

Band structure with spin-orbit coupling