• Formula : Zr(PS3)2
  • Space Group : P4_2/m (84)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.682
    b = 6.682
    c = 9.489
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 100
  • Band gap = 1.5363 eV
    Direct Gap = 1.846 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 35298

Band structure with spin-orbit coupling