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 af dette arbejde

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › 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.

Originalsprog	Engelsk
Artikelnummer	101017
Tidsskrift	Integrating Materials and Manufacturing Innovation
Sider (fra-til)	170-187
Antal sider	18
ISSN	2193-9764
DOI	https://doi.org/10.1007/s40192-025-00400-x
Status	Udgivet - jun. 2025

Adgang til dokumentet

10.1007/s40192-025-00400-x

Biblioteksadgang?

Tjek tilgængelighed hos det Kgl. Bibliotek

Andre filer og links

Link to publication in Scopus

Citationsformater

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, 170-187. Artikel 101017. https://doi.org/10.1007/s40192-025-00400-x

@article{57826d7fbb4f4aa1aa2dbac21a75729b,

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",

month = jun,

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

language = "English",

pages = "170--187",

journal = "Integrating Materials and Manufacturing Innovation",

issn = "2193-9764",

publisher = "Springer",

}

Materials Informatics Tools to Analyze Crystal Structures: Crystal Structure of the Novel Ternary Indide ErCo₂In. / Tyvanchuk, Yuriy; Lee, Sangjoon; Babizhetskyy, Volodymyr et al.
I: Integrating Materials and Manufacturing Innovation, 06.2025, s. 170-187.

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › 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 - 2025/6

Y1 - 2025/6

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.

KW - Bonding

KW - Electronic structure

KW - Indide

KW - Intermetallics

KW - Rare earth

UR - http://www.scopus.com/inward/record.url?scp=105007231918&partnerID=8YFLogxK

U2 - 10.1007/s40192-025-00400-x

DO - 10.1007/s40192-025-00400-x

M3 - Journal article

AN - SCOPUS:105007231918

SN - 2193-9764

SP - 170

EP - 187

JO - Integrating Materials and Manufacturing Innovation

JF - Integrating Materials and Manufacturing Innovation

M1 - 101017

ER -