• Formula : H2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 2.998
    b = 2.998
    c = 4.893
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 4
  • Band gap = 1.4218 eV
    Direct Gap = 1.712 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neutron structural investigations of solid para-hydrogen at pressures up to 24 kbar Locality: synthetic Sample: at P = 1.19 GPa & T = 16.8 K Note: known as para-hydrogen,
    Zhurnal Eksperimental'noi i Teoreticheskoi Fiziki 84, 394 (1983)

Band structure with spin-orbit coupling