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, FeBi(2) and FeBi(3). According to our predictions, FeBi(2) 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.