• Formula : ZrGeS
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.626
    b = 3.626
    c = 8.019
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 28
  • Band gap = 0.0 eV
    Direct Gap = 0.043 eV
    Metallicity = 0.130
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zirconium silicide and germanide chalcogenides preparation and crystal structures,
    Recueil des Travaux Chimiques des Pays-Bas et de la Belgique 83, 776 (1964)

Band structure with spin-orbit coupling