• Formula : Zr5Te4
  • Space Group : I4/m (87)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.7656
    b = 10.7656
    c = 3.842
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 44
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.690
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of pentazirconium tetratelluride, Zr~5~Te~4~,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 214, 5 (1999)

Band structure with spin-orbit coupling