Prediction of superconducting iron-bismuth intermetallic compounds at high pressure

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 T_c = 1.3 K at 40 GPa.