Our paper on comprehensive first-principles calculations and stability assessment of Heusler alloys has been published in Acta Materialia. The database is now publicly available.

Dr. Tadano and postdoctoral researcher Dr. Xiao conducted comprehensive first-principles calculations of ordered ternary Heusler alloys. Through high-throughput calculations of phonon stability and Curie temperatures, we identified magnetic alloy compositions that are stable at room temperature. Furthermore, we discovered several compensated ferrimagnetic candidates among them. This work has been published in Acta Materialia. (Xiao & Tadano, 2025)

The database can be accessed through the following link:

DXMag Computational HeuslerDB

References

2025

High-throughput computational screening of Heusler compounds with phonon considerations for enhanced material discovery

Enda Xiao, and Terumasa Tadano

Acta Mater., Sep 2025

DOI Bib

@article{Xiao2025-xx,
  title = {High-throughput computational screening of Heusler compounds with
                 phonon considerations for enhanced material discovery},
  author = {Xiao, Enda and Tadano, Terumasa},
  journal = {Acta Mater.},
  publisher = {Elsevier BV},
  volume = {297},
  number = {121312},
  pages = {121312},
  month = sep,
  year = {2025},
  doi = {10.1016/j.actamat.2025.121312},
  issn = {1359-6454,1873-2453},
  language = {en},
}