• Formula : KYH4C4O9
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.198
    b = 6.62
    c = 7.249
    α = 107.65
    β = 113.62
    γ = 98.32
  • Number of atoms per primitive cell = 19
    Total number of electrons per primitive cell = 94
  • Band gap = 0.0 eV
    Direct Gap = 0.025 eV
    Metallicity = 0.247
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 109947

Band structure with spin-orbit coupling

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