• Formula : ZrS3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.1243
    b = 3.6244
    c = 8.98
    α = 90.0
    β = 97.28
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 44
  • Band gap = 0.9911 eV
    Direct Gap = 1.042 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 42073

Band structure with spin-orbit coupling