Machine learning accelerated search for superconductors in B-C-N based compounds and R3Ni2O7-type nickelates

Xiaoying Li; Wenqian Tu; Run Lv; Li'e Liu; Dingfu Shao; Yuping Sun; Wenjian Lu

doi:10.1103/wn98-9yc7

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Machine learning accelerated search for superconductors in B-C-N based compounds and R3Ni2O7-type nickelates

Xiaoying Li, Wenqian Tu, Run Lv, Li'e Liu, Dingfu Shao, Yuping Sun, Wenjian Lu

DOI 10.1103/wn98-9yc7 · Physical Review B

T1

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Abstract

Superconductor research has traditionally depended on experiments and theoretical approaches. However, the rapid advancement of data-driven methods and machine learning (ML) has opened avenues for accelerating superconductor discovery. Here, we integrate ML with density functional theory calculations to efficiently screen conventional B-C-N based superconductors and identify potential high-TC candidates among R3Ni2O7-type bilayer nickelates. We identify 13 binary and ternary B-C-N based superconductors with TC≥10 K, including 3 with TC≥25 K, two structural forms of B2CN (TC=47.6 and 43.7 K) and TiNbN2 (TC=25.3 K). These B-C-N based compounds share a common feature of strong σ bonds, which is key to achieving relatively high TC. Moreover, we propose Tb3Ni2O7 (TC=61.6 K) and Ac3Ni2O7 (TC=70.3 K) as potential high-TC nickelate superconductors under high pressure. Their electronic structures closely resemble those of La3Ni2O7, especially in the hole-type band dominated by Ni 3dz2 orbital character. We also analyze feature importance in the ML results for both conventional and high-TC superconductors. These results advance the search for new superconductors and enhance the fundamental understanding of superconducting mechanisms.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
B2CN Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	47.6	Pressure not reported	unknown
B2CN Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	43.7	Pressure not reported	unknown
TiNbN2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	25.3	Pressure not reported	unknown
Tb3Ni2O7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	61.6	30 GPa	unknown
Ac3Ni2O7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	70.3	30 GPa	unknown
La3Ni2O7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	80	Pressure not reported	unknown
MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	39	Pressure not reported	unknown
V2AlN Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	15.9	Pressure not reported	unknown
Ta2V3.1Si0.9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	7.5	Pressure not reported	unknown
Nb3P2Se2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	6.8	Pressure not reported	unknown
La2IRu2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	4.8	Pressure not reported	unknown
W3Al2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	7.6	Pressure not reported	unknown
ZrP1.27Se0.73 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	7.1	Pressure not reported	unknown
Nb2PSe2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	6.9	Pressure not reported	unknown
InNbS2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	6	Pressure not reported	unknown
TlBi2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	6.2	Pressure not reported	unknown
NbReSi Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	6.5	Pressure not reported	unknown
Mo3ReRuC Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	7.7	Pressure not reported	unknown
ThRu3Si2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	3.8	Pressure not reported	unknown