First, we relax the ICSD structures of 650 Zintl phases using the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) 108 as the exchange correlation functional and an automatically-generated -centered k-point mesh with length factor R k = 20. We apply on-site Hubbard U corrections on the d orbitals of certain transition metals, following the methodology in Refs. 37 and 109. For the relaxed structures, we computed their electronic structures on a dense -centered kmesh determined by the equation N atoms ⇥ N kpts ⇡ 8000, where N atoms and N kpts are the number of atoms in the primitive cell and number of k-points, respectively. We include relativistic spin-orbit coupling (SOC) e↵ects in these calculations.