Dataset on density functional theory investigation of ternary Heusler alloys

This paper contains data and results from Density Functional Theory (DFT) investigation of 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. The 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. The aim of creating this dataset is to provide fundamental theoretical insights into ternary X₂YZ Heusler alloys for further theoretical and experimental analysis.