First-principles search of hot superconductivity in La-X-H ternary hydrides

Simone Di Cataldo*, Wolfgang von der Linden, Lilia Boeri

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


Motivated by the recent claim of hot superconductivity with critical temperatures up to 550 K in La + x hydrides, we investigate the high-pressure phase diagram of compounds that may have formed in the experiment, using first-principles calculations for evolutionary crystal structure prediction and superconductivity. Starting from the hypothesis that the observed Tc may be realized by successive heating upon a pre-formed LaH10 phase, we examine plausible ternaries of lanthanum, hydrogen and other elements present in the diamond anvil cell: boron, nitrogen, carbon, platinum, gallium, gold. We find that only boron and, to a lesser extent, gallium form metastable superhydride-like structures that can host high-Tc superconductivity, but the predicted Tc’s are incompatible with the experimental reports. Our results indicate that, while the claims of hot superconductivity should be reconsidered, it is very likely that unknown H-rich ternary or multinary phases containing lanthanum, hydrogen, and possibly boron or gallium may have formed under the reported experimental conditions, and that these may exhibit superconducting properties comparable, or even superior, to those of currently known hydrides.

Original languageEnglish
Article number2
Journalnpj Computational Materials
Issue number1
Publication statusPublished - Dec 2022

ASJC Scopus subject areas

  • Modelling and Simulation
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications


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