• Formula : PW6Cl17
  • Space Group : Imm2 (44)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 6.7835
    b = 15.8762
    c = 10.0727
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 292
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.428
    Topological Z2 indices ν = ?
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 422270

Band structure with spin-orbit coupling