Theoretical prediction of strong-coupling superconductivity in a hypothetical phase at ambient pressure
Phys. Rev. B 113, 144511 – Published 21 April, 2026
DOI: https://doi.org/10.1103/mhxb-8yqd
Abstract
We present a comprehensive first-principles investigation of a hypothetical cubic phase of the ternary hydride , focusing on its lattice dynamics, electronic structure, and electron-phonon-mediated superconducting properties at ambient pressure. Using density functional theory and the Migdal-Eliashberg formalism, we find an exceptionally strong electron-phonon coupling (), resulting in a superconducting critical temperature of up to 73.7 K for a Coulomb pseudopotential . Phonon dispersion calculations, complemented by ab initio molecular dynamics simulations, indicate dynamic and thermal stability within the adopted theoretical framework. The electronic structure exhibits a metallic character with substantial contributions from Al- and Na-derived states at the Fermi level. The resulting superconducting gap ratio () and specific heat jump () significantly exceed BCS weak-coupling predictions, highlighting the strong-coupling nature of superconductivity in this hypothetical phase.