Machine learning guided discovery of ternary compounds involving La and immiscible Co and Pb elements
Ternary compounds with an immiscible pair of elements are relatively unexplored but promising for novel quantum materials discovery. Exploring what third element and its ratio that can be added to make stable ternary compounds out of an immiscible pair of elements remains a great challenge. In this work, we combine a machine learning (ML) method with ab initio calculations to efficiently search for the energetically favorable ternary La-Co-Pb compounds containing immiscible elements Co and Pb. Three previously reported structures are correctly captured by our approach. Moreover, we predict a ground state La 3 CoPb compound and 57 low-energy La-Co-Pb ternary compounds. Attempts to synthesize La 3 CoPb via multiple techniques produce mixed or multi-phases samples with, at best, ambiguous signals of the predicted lowest-energy La 3 CoPb and the second lowest-energy La 18 Co 28 Pb 3 phases. The calculated results of Gibbs free energy are consistent with experiments, and will provide very useful guidance for further experimental synthesis.
- Research Organization:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Organization:
- Gordon and Betty Moore Foundation; Guangdong Basic and Applied Basic Research Foundation; Guangdong Natural Science Foundation of China; USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
- Grant/Contract Number:
- AC02-07CH11358
- OSTI ID:
- 1906740
- Alternate ID(s):
- OSTI ID: 1908944
- Report Number(s):
- IS-J--10,972; 258; PII: 950
- Journal Information:
- npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 8; ISSN 2057-3960
- Publisher:
- Nature Publishing GroupCopyright Statement
- Country of Publication:
- United Kingdom
- Language:
- English