Superhard and superconducting boron clathrates in the prediction of U-B compounds

Juefei Wu; Dexi Shao; Junjie Wang; Yu Han; Bangshuai Zhu; Cuiying Pei; Qi Wang; Jian Sun; Yanpeng Qi

doi:10.1103/jskf-cfcg

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Superhard and superconducting boron clathrates in the prediction of U-B compounds

Juefei Wu, Dexi Shao, Junjie Wang, Yu Han, Bangshuai Zhu, Cuiying Pei, Qi Wang, Jian Sun, Yanpeng Qi

DOI 10.1103/jskf-cfcg · Physical Review Materials

T1

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Abstract

The binary metal borides provide a promising platform for searching for unique materials with superconductivity and superhardness under high pressure, owing to the distinctive bonding characteristics of boron. In this work, we combined the first-principles calculations and crystal structure predictions, and we predicted four exotic stoichiometries and eight unique U-B compounds under high pressure. The predicted compounds have layered or caged structure units, and four of them host high hardness under ambient pressure. By removal of the U atoms, we predicted three metastable boron clathrates at ambient pressure. Remarkably, the Vickers hardness of the predicted C2/m−B6 is estimated to be 49–53 GPa, and the C2/m−B12 is superconducting with the Tc value of 16.12 K. Our calculations enrich the phase diagram of binary metal borides and boron allotropes, providing insights for the future theoretical and experimental studies on unique materials.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	39	Pressure unresolved	unknown
MoB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	32.4	109.7 GPa	unknown
WB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	17	90 GPa	unknown
CaB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	48	Pressure not reported	unknown
YB6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	12.78	Pressure unresolved	unknown
LaB8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	20	Pressure unresolved	unknown
BeB6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	9	Pressure not reported	unknown
BeB6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	21	Pressure not reported	unknown
KB7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	26.2	Pressure not reported	unknown
SrB7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	12.67	Pressure not reported	unknown
LiB4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	6	Pressure not reported	unknown
NaB4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	8	Pressure not reported	unknown
CeB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	29	Pressure not reported	unknown
CeB8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	27	Pressure not reported	unknown
B4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	19.8	Pressure not reported	unknown
B17 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	15.4	Pressure not reported	unknown