Issue 28, 2024

Unveiling the influence of the boron clathrate lattice on superconductivity in a ternary Mg–La–B system

Abstract

The clathrate lattice plays a crucial role in determining the properties of materials, specifically concerning the high superconductivity in high-pressure superhydrides. This study focuses on elucidating the influence of the boron clathrate lattice on superconductivity within the ternary Mg–La–B system. Using the structure prediction method and first-principles calculations, we have successfully identified a series of low-energy metallic Mg–La–B compounds at pressures of 0 and 50 GPa. Employing a rapid screening technique involving frozen-phonon calculations for electron–phonon coupling (EPC), we have singled out MgLaB10 as a promising superconductor due to its largest EPC constant at the Brillouin zone center among all low-energy compounds. Subsequent EPC calculations covering the full Brillouin zone affirm the potential of MgLaB10 as a superconductor with an estimated Tc of ∼20 K under ambient pressure. Interestingly, MgLaB10 comprises B18 and B24 cages that encapsulate Mg and La atoms, respectively. Analysis shows that the coupling between σ-bonding electrons at the Fermi level and boron-associated phonon modes induced potential superconductivity. This work reveals the important influence of the boron clathrate lattice on superconductivity within the Mg–La–B system.

Graphical abstract: Unveiling the influence of the boron clathrate lattice on superconductivity in a ternary Mg–La–B system

Supplementary files

Article information

Article type
Paper
Submitted
22 Mar 2024
Accepted
15 Jun 2024
First published
17 Jun 2024

J. Mater. Chem. C, 2024,12, 10678-10687

Unveiling the influence of the boron clathrate lattice on superconductivity in a ternary Mg–La–B system

Y. Zhang, M. Xu, J. Hao and Y. Li, J. Mater. Chem. C, 2024, 12, 10678 DOI: 10.1039/D4TC01156B

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