Dataset on Density Functional Theory investigation of Ternary Heusler Alloys

Published: 26 September 2023| Version 2 | DOI: 10.17632/by523ywzs9.2
, Ridwan Nahar, Ka Ming Law, Thomas Roden, Michael Zengel, Justin Lewis, Sujan Budhathoki, Riley Nold, Harshil Avlani, Babajide Akintunde, Naomi Derksen


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.


Steps to reproduce

The first principal calculations were performed using Quantum Espresso (Version 6.8) simulation package on X2YZ Heusler alloys. The total energy of each alloy was calculated as a function of the calculated lattice parameter. A Self-Consistent Field (SCF) calculation followed by a non-SCF calculation were performed to get the Density of States (DOS) and projected Density of States (PDOS) of each of these alloys. Spin Polarization (P_F) was calculated by using the density of states (DOS) of spin-up and -down electrons at Fermi energy (EF).


University of Alabama


Density Functional Theory, Heusler Compound


National Science Foundation