Materials Informatics Tools to Analyze Crystal Structures: Crystal Structure of the Novel Ternary Indide ErCo2In

Yuriy Tyvanchuk; Sangjoon Lee; Volodymyr Babizhetskyy; Volodymyr Smetana; Anja Verena Mudring; Mariya Dzevenko; Emil I. Jaffal; Balaranjan Selvaratnam; Anton O. Oliynyk

doi:10.1007/s40192-025-00400-x

Materials Informatics Tools to Analyze Crystal Structures: Crystal Structure of the Novel Ternary Indide ErCo₂In

Yuriy Tyvanchuk, Sangjoon Lee, Volodymyr Babizhetskyy, Volodymyr Smetana, Anja Verena Mudring, Mariya Dzevenko, Emil I. Jaffal, Balaranjan Selvaratnam, Anton O. Oliynyk^*

^*Corresponding author for this work

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

Abstract

A new ternary rare-earth indide, ErCo₂In, was synthesized by arc-melting and subsequent annealing at 1070 K for 720 h. The compound extends the RECo₂In (RE = Y, Pr, Nd, Sm, Gd, Tb, Dy, Ho) series. Single-crystal X-ray diffraction revealed ErCo₂In to crystallize in the TbCo₂In-type (a coloring variant of the PrCo₂Ga-type) structure type in oP8, space group Pmma, Wyckoff sequence f²ea, a = 4.999(4), b = 4.029(3) and c = 7.078(5) Å. The crystal structure characterization with X-ray methods was further supplemented with DFT and materials informatics methods. The crystal bond analyzer (CBA) was developed as a user-prompt materials informatics software for high-throughput system analysis. CBA allows visual exploration of bonding in binary and ternary systems, and it reveals for ErCo₂In the prevalence of the RE-Co interactions in RE–Co–In systems with the mid-range-rare-earth metals (up to Er), while the RE–Co–In systems with RE beyond Er have the prevalence of Co-In interactions.

Original language	English
Article number	101017
Journal	Integrating Materials and Manufacturing Innovation
ISSN	2193-9764
DOIs	https://doi.org/10.1007/s40192-025-00400-x
Publication status	E-pub / Early view - 2025

Keywords

Bonding
Electronic structure
Indide
Intermetallics
Rare earth

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10.1007/s40192-025-00400-x

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Tyvanchuk, Y., Lee, S., Babizhetskyy, V., Smetana, V., Mudring, A. V., Dzevenko, M., Jaffal, E. I., Selvaratnam, B., & Oliynyk, A. O. (2025). Materials Informatics Tools to Analyze Crystal Structures: Crystal Structure of the Novel Ternary Indide ErCo₂In. Integrating Materials and Manufacturing Innovation, Article 101017. Advance online publication. https://doi.org/10.1007/s40192-025-00400-x

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title = "Materials Informatics Tools to Analyze Crystal Structures: Crystal Structure of the Novel Ternary Indide ErCo2In",

abstract = "A new ternary rare-earth indide, ErCo2In, was synthesized by arc-melting and subsequent annealing at 1070 K for 720 h. The compound extends the RECo2In (RE = Y, Pr, Nd, Sm, Gd, Tb, Dy, Ho) series. Single-crystal X-ray diffraction revealed ErCo2In to crystallize in the TbCo2In-type (a coloring variant of the PrCo2Ga-type) structure type in oP8, space group Pmma, Wyckoff sequence f2ea, a = 4.999(4), b = 4.029(3) and c = 7.078(5) {\AA}. The crystal structure characterization with X-ray methods was further supplemented with DFT and materials informatics methods. The crystal bond analyzer (CBA) was developed as a user-prompt materials informatics software for high-throughput system analysis. CBA allows visual exploration of bonding in binary and ternary systems, and it reveals for ErCo2In the prevalence of the RE-Co interactions in RE–Co–In systems with the mid-range-rare-earth metals (up to Er), while the RE–Co–In systems with RE beyond Er have the prevalence of Co-In interactions.",

keywords = "Bonding, Electronic structure, Indide, Intermetallics, Rare earth",

author = "Yuriy Tyvanchuk and Sangjoon Lee and Volodymyr Babizhetskyy and Volodymyr Smetana and Mudring, {Anja Verena} and Mariya Dzevenko and Jaffal, {Emil I.} and Balaranjan Selvaratnam and Oliynyk, {Anton O.}",

year = "2025",

doi = "10.1007/s40192-025-00400-x",

language = "English",

journal = "Integrating Materials and Manufacturing Innovation",

issn = "2193-9764",

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Materials Informatics Tools to Analyze Crystal Structures: Crystal Structure of the Novel Ternary Indide ErCo₂In. / Tyvanchuk, Yuriy; Lee, Sangjoon; Babizhetskyy, Volodymyr et al.
In: Integrating Materials and Manufacturing Innovation, 2025.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

TY - JOUR

T1 - Materials Informatics Tools to Analyze Crystal Structures

T2 - Crystal Structure of the Novel Ternary Indide ErCo2In

AU - Tyvanchuk, Yuriy

AU - Lee, Sangjoon

AU - Babizhetskyy, Volodymyr

AU - Smetana, Volodymyr

AU - Mudring, Anja Verena

AU - Dzevenko, Mariya

AU - Jaffal, Emil I.

AU - Selvaratnam, Balaranjan

AU - Oliynyk, Anton O.

PY - 2025

Y1 - 2025

N2 - A new ternary rare-earth indide, ErCo2In, was synthesized by arc-melting and subsequent annealing at 1070 K for 720 h. The compound extends the RECo2In (RE = Y, Pr, Nd, Sm, Gd, Tb, Dy, Ho) series. Single-crystal X-ray diffraction revealed ErCo2In to crystallize in the TbCo2In-type (a coloring variant of the PrCo2Ga-type) structure type in oP8, space group Pmma, Wyckoff sequence f2ea, a = 4.999(4), b = 4.029(3) and c = 7.078(5) Å. The crystal structure characterization with X-ray methods was further supplemented with DFT and materials informatics methods. The crystal bond analyzer (CBA) was developed as a user-prompt materials informatics software for high-throughput system analysis. CBA allows visual exploration of bonding in binary and ternary systems, and it reveals for ErCo2In the prevalence of the RE-Co interactions in RE–Co–In systems with the mid-range-rare-earth metals (up to Er), while the RE–Co–In systems with RE beyond Er have the prevalence of Co-In interactions.

AB - A new ternary rare-earth indide, ErCo2In, was synthesized by arc-melting and subsequent annealing at 1070 K for 720 h. The compound extends the RECo2In (RE = Y, Pr, Nd, Sm, Gd, Tb, Dy, Ho) series. Single-crystal X-ray diffraction revealed ErCo2In to crystallize in the TbCo2In-type (a coloring variant of the PrCo2Ga-type) structure type in oP8, space group Pmma, Wyckoff sequence f2ea, a = 4.999(4), b = 4.029(3) and c = 7.078(5) Å. The crystal structure characterization with X-ray methods was further supplemented with DFT and materials informatics methods. The crystal bond analyzer (CBA) was developed as a user-prompt materials informatics software for high-throughput system analysis. CBA allows visual exploration of bonding in binary and ternary systems, and it reveals for ErCo2In the prevalence of the RE-Co interactions in RE–Co–In systems with the mid-range-rare-earth metals (up to Er), while the RE–Co–In systems with RE beyond Er have the prevalence of Co-In interactions.

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KW - Electronic structure

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KW - Intermetallics

KW - Rare earth

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