Ambient-Pressure Superconductivity from Boron Icosahedral Superatoms

TL;DR

This paper predicts a new family of boron-rich compounds with B12 icosahedra that are stable at ambient pressure and could exhibit superconductivity with critical temperatures up to 42 K, rivaling MgB2.

Contribution

It introduces a novel class of superatomic crystal structures based on B12 icosahedra with potential for ambient-pressure superconductivity, identified through first-principles calculations.

Findings

Predicted superconducting transition temperatures up to 42 K.

Structures are dynamically stable down to ambient pressure.

Superconductivity involves broad electron-phonon coupling across modes.

Abstract

We identify a new family of boron-rich compounds consisting of interconnected B$_{12}$ icosahedra, and electropositive guest atoms ($X$) in interstitial sites. These structures were found through first-principles crystal structure prediction at 50 GPa, where they could form, and are dynamically stable down to ambient pressure, so they could be formed under pressure, and brought back. When $X$ is a mono- or trivalent element the structures are metallic and superconducting. Predicted critical temperatures reach up to 42 K for CsB$_{12}$, rivaling MgB$_2$, the highest-$T_c$ ambient-pressure conventional superconductor. We interpret the XB$_{12}$ phase as a superatomic crystal: the B$_{12}$ units retain the icosahedral shape that they also exhibit in isolation, while forming an extended crystalline network. When X is a mono- or tri-valent atom, the system is metallic, and the B--B covalent bonding promotes strong electron-phonon coupling. Unlike MgB$_2$, where superconductivity is driven by a narrow subset of phonon modes, the XB$_{12}$ compounds exhibit broad, mode- and momentum-distributed coupling through both intra- and inter-superatomic vibrations. Our results highlight the XB$_{12}$ family as a promising platform for superconductivity and demonstrate the potential of superatoms as functional building blocks in solid-state materials design.