• Formula : InPS4
  • Space Group : I-4 (82)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.6
    b = 5.6
    c = 9.02
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 42
  • Band gap = 0.0 eV
    Direct Gap = 0.012 eV
    Metallicity = 0.255
    Topological Z2 indices ν = (0;001)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 23612

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes