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 https://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.