• Formula : K2FeH4(SO5)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 7.296
    b = 5.377
    c = 6.567
    α = 107.99
    β = 110.13
    γ = 94.59
  • Number of atoms per primitive cell = 19
    Total number of electrons per primitive cell = 102
  • Band gap = 0.6694 eV
    Direct Gap = 0.669 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 87958

Band structure with spin-orbit coupling