• Formula : ZnH4(CO)4
  • Space Group : C2 (5)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.585
    b = 5.9843
    c = 6.253
    α = 90.0
    β = 108.51
    γ = 90.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 56
  • Band gap = 5.1539 eV
    Direct Gap = 5.377 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling