– Most of the Material IDs correspond to the Materials Project IDs reachable at https://materialsproject.org.
– The Perdew–Burke–Ernzerhof (PBE) for the Generalized Gradient Approximation (GGA) of the exchange-correlation functional is used (John P. Perdew, Kieron Burke, and Matthias Ernzerhof Phys. Rev. Lett. 77, 3865 (1996)).
– The lattice constants reported for the hexagonal crystals correspond to the in plane (a) and vertical (c) cell edges. They are obtained with a variable cell relaxation.
– The bulk moduli is calculated as the second derivative of the total energy with respect to the lattice constant by fitting the Birch-Murnaghan equation of state.
– The energy cutoff is converged with respect to the equilibrium volume and the bulk modulus using subsequent fits to the Birch-Murnaghan equation of states with increasing energy cutoff.
– The k-points mesh is converged with respect to the total energy of the systems. In the table, the optimal Monkhorst-Pack grid and the corresponding k-points density are reported (H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976)).