Prediction of superconducting iron-bismuth intermetallic compounds at high pressure

Maximilian Amsler, S. Shahab Naghavi, Chris Wolverton*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

23 Scopus citations


The synthesis of materials in high-pressure experiments has recently attracted increasing attention, especially since the discovery of record breaking superconducting temperatures in the sulfur-hydrogen and other hydrogen-rich systems. Commonly, the initial precursor in a high pressure experiment contains constituent elements that are known to form compounds at ambient conditions, however the discovery of high-pressure phases in systems immiscible under ambient conditions poses an additional materials design challenge. We performed an extensive multi component ab initio structural search in the immiscible Fe-Bi system at high pressure and report on the surprising discovery of two stable compounds at pressures above ≈36 GPa, FeBi2 and FeBi3. According to our predictions, FeBi2 is a metal at the border of magnetism with a conventional electron-phonon mediated superconducting transition temperature of Tc = 1.3 K at 40 GPa.

Original languageEnglish (US)
Pages (from-to)2226-2234
Number of pages9
JournalChemical Science
Issue number3
StatePublished - 2017

ASJC Scopus subject areas

  • Chemistry(all)


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