• Formula : Ga
  • Space Group : Cmce (64)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.56689
    b = 7.7533
    c = 4.59978
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 52
  • Band gap = 0.0 eV
    Direct Gap = 0.033 eV
    Metallicity = 0.187
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals,
    Critical Reviews in Solid State and Materials Sciences 39, 1 (2014)

Band structure with spin-orbit coupling