• Formula : CaH2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.9696
    b = 3.6022
    c = 6.8336
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 48
  • Band gap = 3.0674 eV
    Direct Gap = 3.755 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ca2LiC3H: A New Complex Carbide Hydride Phase Grown in Metal Flux,
    Journal of the American Chemical Society 132, 17523 (2010)

Band structure with spin-orbit coupling