• Formula : Zr2SN2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.611
    b = 3.611
    c = 12.818
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 48
  • Band gap = 0.1779 eV
    Direct Gap = 1.455 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Topochemical anion metathesis routes to the Zr2 N2 S phases and the Na2 S and A Cl derivatives (A = Na, K, Rb),
    Journal of the American Chemical Society 125, 4285 (2003)

Band structure with spin-orbit coupling