Each term in Equation 1 along with the formation energies of all intrinsic point defects and extrinsic defects are summarised in Table and S7. The doped Python package was used to manage all the defect calculations and analysis. Data produced during this work is freely available at doi.org/10.5281/zenodo.10075594. symmetry. As shown in Table , the calculated PBE0 lattice parameters are in excellent agreement with the experimental values. PBEsol-and HSE06-relaxed crystal structures were also compared (Table ), where the PBEsol functional slightly overestimates the lattice parameters by around 2% while HSE06 lattices parameters are basically the same as PBE0.