MAB phases: high-throughput ab initio screening of phase stability and elastic properties

Context The data coresponds to the publication: Phase stability and mechanical property trends for MAB phases by high-throughput ab initio calculations; by Nikola Koutná, Lars Hultman, Paul H. Mayrhofer, Davide G. Sangiovanni; accessible at doi.org/10.1016/j.matdes.2024.112959 Data The zip file contains a pdf of the publication and the supplementary file; relaxed structures ( VASP POSCAR format , computational parameters are described in the Methods), the calculated energies and volumes, raw elastic constants, the projected density of states, and phonon spectra of the low-energy systems for each combination of M and A elements.

Licenses The data is licensed under CC-BY, the code is licensed under MIT.