Dataset on Density Functional Theory investigation of Ternary Heusler Alloys

This data set includes Density Functional Theory (DFT) results for 423 distinct X2YZ ternary full Heusler alloys, where X and Y represent elements from the d-block of the periodic table and Z signifies element from main group. This study encompasses both “regular” and “inverse” Heusler phases of these alloys for a total of 846 potential materials. For each specific alloy and each phase, a range of information is provided including total energy, formation energy, lattice constant, total and site-specific magnetic moments, spin polarization as well as total and projected density of electronic states.