• Formula : PHSF2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.2034
    b = 4.383
    c = 8.537
    α = 90.0
    β = 98.766
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 104
  • Band gap = 4.5103 eV
    Direct Gap = 4.510 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 63001

Band structure with spin-orbit coupling