• Formula : Zn(H3C)2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.856
    b = 6.842
    c = 4.182
    α = 90.0
    β = 89.97
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 52
  • Band gap = 4.5024 eV
    Direct Gap = 4.572 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 262113

Band structure with spin-orbit coupling