Materials Informatics Tools to Analyze Crystal Structures: Crystal Structure of the Novel Ternary Indide ErCo2In
Source abstract
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, а = 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.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Rare-earth and actinide compounds · Inorganic Chemistry and Materials · Magnetic Properties of Alloys
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (64)
Show source-provided references
1. Kalychak YM, Zaremba VI, Pöttgen R, Lukachuk M, Hoffman R-D (2004) Handbook on the physics and chemistry of rare earths. Elsevier
2. Heusler F (1903) Verhandlungen der Deutschen Physikalischen Gesellschaft. Verh Dtsch Phys Ges 5:219
3. Krypyakevych PI, Oleksiv GI (1970) Crystal structure of LiCu2Sn compound. Dopov Akad Nauk Ukr RSR, Ser A, pp 63–65
4. Kalychak ΥM, Zaremba VI, Pecharsky VK (1993) Crystal structure of terbium cobalt indium (1/2/1), TbCo2In. Zeitschrift für Kristallographie - Crystalline Materials 205:333–33410.1524/zkri.1993.205.Part-2.333 ↗
5. Yarmolyuk YP, Krypyakevych PI (1976) Crystal structure of the compounds PrCo2Ga and LaCo2Ga. Dopov Akad Nauk Ukr RSR, Ser A, pp 86–88.
6. Petrovic CM, Hundley F, Movshovich R et al (2001) Magnetic and transport properties of RIr2Ga series (R= La, Pr, Nd, Sm, Gd-Tm). J Alloys Compd 325:1–5. https://doi.org/10.1016/S0925-8388(01)01008-810.1016/S0925-8388(01)01008-8 ↗
7. Sologub O, Salamakha P, Noël H et al (2000) New structure type of ternary intermetallic borides CePt2B. J Alloys Compd 307(1):40–44. https://doi.org/10.1016/S0925-8388(00)00825-210.1016/S0925-8388(00)00825-2 ↗
8. Moreau JM, Le Roy J, Paccard D (1982) Structure of YPd2Si, an ordered Fe3C type. Acta Crystallogr, Sect B 38(9):2446–2448. https://doi.org/10.1107/S056774088200898X10.1107/S056774088200898X ↗
9. Paccard L, Paccard D (1985) Structure of YRh2Si: an ordered CeNi3 type. J Less-Common Met 109(2):229–232. https://doi.org/10.1016/0022-5088(85)90054-210.1016/0022-5088(85)90054-2 ↗
10. Tavares S, Yang K, Meyers MA (2023) Heusler alloys: past, properties, new alloys, and prospects. Prog Mater Sci 132:101017. https://doi.org/10.1016/j.pmatsci.2022.10101710.1016/j.pmatsci.2022.101017 ↗
11. Elphick K, Frost W, Samiepour M et al (2021) Heusler alloys for spintronic devices: review on recent development and future perspectives. Sci Technol Adv Mater 22(1):235–271. https://doi.org/10.1080/14686996.2020.181236410.1080/14686996.2020.1812364 ↗
12. Kawasaki JK, Chatterjee S, Canfield PC, Guest E (2022) Full and half-Heusler compounds. MRS Bull 47(6):555–558. https://doi.org/10.1557/s43577-022-00355-w10.1557/s43577-022-00355-w ↗
13. Graf T, Felser C, Parkin SSP (2011) Simple rules for the understanding of Heusler compounds. Prog Solid State Chem 39(1):1–50. https://doi.org/10.1016/j.progsolidstchem.2011.02.00110.1016/j.progsolidstchem.2011.02.001 ↗
14. Wernick JH, Hull GW, Geballe TH et al (1983) Superconductivity in ternary Heusler intermetallic compounds. Mater Lett 2:90–92. https://doi.org/10.1016/0167-577X(83)90043-510.1016/0167-577X(83)90043-5 ↗
15. Gruner T, Jang D, Steppke A et al (2014) Unusual weak magnetic exchange in two different structure types: YbPt2Sn and YbPt2In. J Phys Condens Matter 26(48):485002. https://doi.org/10.1088/0953-8984/26/48/48500210.1088/0953-8984/26/48/485002 ↗
16. Kainuma R, Imano Y, Ito W et al (2006) Magnetic-field-induced shape recovery by reverse phase transformation. Nature 439(7079):957–960. https://doi.org/10.1038/nature0449310.1038/nature04493 ↗
17. Lahiouel R, Pierre J, Siaud E (1987) Properties of CeInAg2-xCux Heusler phases. In: Boucherle JX, Flouquet J, Lacroix C, Rossat-Mignod J (eds) Anomalous Rare Earths and Actinides. Elsevier, pp 104–106. https://doi.org/10.1016/B978-1-4832-2948-5.50035-610.1016/B978-1-4832-2948-5.50035-6 ↗
18. Heying B, Rodewald UC, Hermes W, Pöttgen R (2009) Structure and magnetic properties of GdPt2In and GdPt2Sn. Z Naturforsch B. 64(2):170–174. https://doi.org/10.1515/znb-2009-020510.1515/znb-2009-0205 ↗
19. Chen S, Guo Y, He Q (2015) Phase evolution and magnetic properties of HoIn3−xCox. J Appl Phys 117(12):123910. https://doi.org/10.1063/1.491633810.1063/1.4916338 ↗
20. de Gennes PG (1962) Interactions indirectes entre couches 4f dans les métaux de terres rares. J Phys Radium 23(8–9):510–521. https://doi.org/10.1051/jphysrad:01962002308-905100110.1051/jphysrad:01962002308-9051001 ↗
21. Gzyl AS, Oliynyk AO, Adutwum LA, Mar A (2019) Solving the coloring problem in half-heusler structures: machine-learning predictions and experimental validation. Inorg Chem 58(14):9280–9289. https://doi.org/10.1021/acs.inorgchem.9b0098710.1021/acs.inorgchem.9b00987 ↗
22. Nielsen MB, Xie W, Cava RJ (2016) Ternary rare earth silicides RE2M3Si4 (RE = Sc, Y, Lu; M = Mo, W): crystal structure, coloring and electronic properties. Dalton Trans 45(9):3771–3777. https://doi.org/10.1039/C5DT03976B10.1039/C5DT03976B ↗
23. Smetana V, Steinberg S, Mudryk Y, Pecharsky V, Miller GJ, Mudring A-V, Cation-poor complex metallic alloys in Ba(Eu)–Au–Al(Ga) systems: identifying the keys that control structural arrangements and atom distributions at the atomic level. Inorg Chem 54:10296–10308. https://doi.org/10.1021/acs.inorgchem.5b0163310.1021/acs.inorgchem.5b01633 ↗
24. Han M-K, Miller GJ (2008) An application of the “coloring problem”: structure−composition−bonding relationships in the magnetocaloric materials LaFe13-xSix. Inorg Chem 47(2):515–528. https://doi.org/10.1021/ic701311b10.1021/ic701311b ↗
25. Kalychak YM, Zaremba VI (1994) Crystal structure of LaNi2In and related compounds. Crystallogr Rep 39:842–843
26. Sichevych OM, Vatamanjuk NM, Teodorovych RE (2002) Crystal structure of the compound NdCo2Ga. In: VIII International conference on crystal chemistry of intermetallic compounds, 25–28 Sept 2002, Lviv, Ukraine
27. Zelinska OY, Pavlyuk VV, Zelinskyy AV, Davydov VM (2002) Crystal structure of LaCo2.17Zn0.83. J Alloys Compd. 333(1):81–83. https://doi.org/10.1016/S0925-8388(01)01609-710.1016/S0925-8388(01)01609-7 ↗
28. https://github.com/EmilJaffal/cif-site-analyzer Jaffal E, Selvaratnam B. CIF Site Analyzer; (2025)
29. https://github.com/bobleesj/cif-bond-analyzer Lee S. CIF Bond Analyzer (2024)
30. Krause L, Herbst-Irmer R, Stalke D (2015) An empirical correction for the influence of low-energy contamination. J Appl Crystallogr 48(6):1907–1913. https://doi.org/10.1107/S160057671502044010.1107/S1600576715020440 ↗
31. Sheldrick G (2015) SHELXT - Integrated space-group and crystal-structure determination. Acta Crystallogr Sect A 71(1):3–8. https://doi.org/10.1107/S205327331402637010.1107/S2053273314026370 ↗
32. Sheldrick G (2015) Crystal structure refinement with SHELXL. Acta Crystallogr, Sect C 71(1):3–8. https://doi.org/10.1107/S205322961402421810.1107/S2053229614024218 ↗
33. Gelato LM, Parthe E (1987) STRUCTURE TIDY - a computer program to standardize crystal structure data. J Appl Crystallogr 20(2):139–143. https://doi.org/10.1107/S002188988708696510.1107/S0021889887086965 ↗
34. Brandenburg K, Putz H (2017) DIAMOND–Crystal and molecular structure visualization, Bonn, Germany. https://www.crystalimpact.de/diamond
35. Rodriguez-Carvajal J (1990) Fullprof: a program for rietveld refinement and pattern matching analysis. In: Abstract of the satellite meeting on powder diffraction of the XV congress of the IUCr, Toulouse, France
36. Tank R, Jepsen O, Burkhardt A, Andersen OK (1998)TB-LMTO-ASA Program, version 4.7; Max Planck Institut für Festkörperforschung: Stuttgart, Germany
37. Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59(3):1758–1775. https://doi.org/10.1103/PhysRevB.59.175810.1103/PhysRevB.59.1758 ↗
38. Barua NK, Lee S, Oliynyk AO, Kleinke H (2025) Recent strides in artificial intelligence for predicting thermoelectric properties and materials discovery. J Phys Energy 7:021001. https://doi.org/10.1088/2515-7655/adba8710.1088/2515-7655/adba87 ↗
39. Jaffal EI, Lee S, Shiryaev D, Vtorov A, Barua NK, Kleinke H, Oliynyk AO (2025) Composition and structure analyzer/featurizer for explainable machine-learning models to predict solid state structures. Digit Discov 4:548–560. https://doi.org/10.1039/D4DD00332B10.1039/D4DD00332B ↗
40. Lee S, Oliynyk AO (2024) cifkit: A Python package for coordination geometry and atomic site analysis. J Open Source Softw 9(103):7205. https://doi.org/10.21105/joss.0720510.21105/joss.07205 ↗
41. Dzevenko M, Hamyk A, Tyvanchuk Y, Kalychak Y (2013) Phase equilibria in the Er-Co-In system and crystal structure of Er8CoIn3 compound. Open Chem 11(4):604–609. https://doi.org/10.2478/s11532-012-0195-y10.2478/s11532-012-0195-y ↗
42. Chen H, Yao J, Garshev AV et al (2025) Tb–Co–In system at 870 K and magnetic ordering of Tb2CoIn8, Tb23Co7In20, Tb26Co5In12 and Tb6Co2In. J Solid State Chem 341:125089. https://doi.org/10.1016/j.jssc.2024.12508910.1016/j.jssc.2024.125089 ↗
43. Emsley J (1991) The Elements. Clarendon Press
44. Villars P, Cenzual K (2010) Pearson’s crystal data: crystal structure database for inorganic compounds®. ASM International
45. Nychyporuk G, Muts I, Kharkhalis A, Kinzhybalo V, Pavlyuk V, Zaremba V (2023) Synthesis, crystal and electronic structure of the ternary indide PrNi2In. Chem. Met. Alloys. 16: 59–65. https://doi.org/10.30970/cma16.044310.30970/cma16.0443 ↗
46. Shatruk M (2019) ThCr2Si2 structure type: the “perovskite” of intermetallics. J Solid State Chem 272:198–209. https://doi.org/10.1016/j.jssc.2019.02.01210.1016/j.jssc.2019.02.012 ↗
47. Zheng C, Hoffmann R (1986) An unusual electron count and electron-deficient multi-center bonding in one class of intermetallics: the BaAl4, CaAl2Zn2, CeMg2Si2 and FCC Al structures. Zeitschrift für Naturforschung B 41(3):292–320. https://doi.org/10.1515/znb-1986-030410.1515/znb-1986-0304 ↗
48. Grin YN, Hiebl K, Rogl P, Noël H (1990) Magnetism and structural chemistry of ternary gallides RENixGa4-x(RE; La, Ce, Pr, Nd, Sm, Gd, Tb) and LaCo0.5Ga3.5. J Less-Common Met 162(2):361–369. https://doi.org/10.1016/0022-5088(90)90351-J10.1016/0022-5088(90)90351-J ↗
49. Tyvanchuk Y, Babizhetskyy V, Baran S et al (2024) The crystal and electronic structure of RE23Co6.7In20.3 (RE = Gd–Tm, Lu): A new structure type based on intergrowth of AlB2- and CsCl-type related slabs. J Alloys Compd 976:173241. https://doi.org/10.1016/j.jallcom.2023.17324110.1016/j.jallcom.2023.173241 ↗
50. Jahn HA, Teller E, Donnan FG (1997) Stability of polyatomic molecules in degenerate electronic states—I—Orbital degeneracy. Proc R Soc Lond Ser A Math Phys Sci 161(905):220–235. https://doi.org/10.1098/rspa.1937.014210.1098/rspa.1937.0142 ↗
51. Lufaso MW, Woodward PM (2004) Jahn-Teller distortions, cation ordering and octahedral tilting in perovskites. Acta Crystallogr Sect B 60(1):10–20. https://doi.org/10.1107/S010876810302666110.1107/S0108768103026661 ↗
52. Margadonna S, Karotsis G (2007) High temperature orbital order melting in KCrF3 perovskite. J Mater Chem 17(19):2013–2020. https://doi.org/10.1039/B700487G10.1039/B700487G ↗
53. Baldini M, Struzhkin VV, Goncharov AF et al (2011) Persistence of Jahn-Teller distortion up to the insulator to metal transition in LaMnO3. Phys Rev Lett 106(6):066402. https://doi.org/10.1103/PhysRevLett.106.06640210.1103/PhysRevLett.106.066402 ↗
54. Varignon J, Bibes M, Zunger A (2019) Origins versus fingerprints of the Jahn-Teller effect in d-electron ABX3 perovskites. Phys Rev Res 1(3):033131. https://doi.org/10.1103/PhysRevResearch.1.03313110.1103/PhysRevResearch.1.033131 ↗
55. Zhang W, Yu T, Huang Z, Zhang W (2015) Band Jahn-Teller effects in Rh2TMSn full Heusler compounds. J Alloys Compd 618:78–83. https://doi.org/10.1016/j.jallcom.2014.08.14610.1016/j.jallcom.2014.08.146 ↗
56. Ouyang CY, Shi SQ, Lei MS (2009) Jahn-Teller distortion and electronic structure of LiMn2O4. J Alloys Compd 474(1):370–374. https://doi.org/10.1016/j.jallcom.2008.06.12310.1016/j.jallcom.2008.06.123 ↗
57. Zvejnieks G, Mastrikov Y, Gryaznov D (2023) Jahn-Teller distortion in Sr2FeO4: group-theoretical analysis and hybrid DFT calculations. Sci Rep 13(1):16446. https://doi.org/10.1038/s41598-023-43381-710.1038/s41598-023-43381-7 ↗
58. Zhu S, Wang Y, Zhang J et al (2023) Jahn-Teller effect directed bandgap tuning of birnessite for pseudocapacitive application. Energy Environ Mater 6(3):e12382. https://doi.org/10.1002/eem2.1238210.1002/eem2.12382 ↗
59. Gvozdetskyi V, Selvaratnam B, Oliynyk AO, Mar A (2023) Revealing hidden patterns through chemical intuition and interpretable machine learning: a case study of binary rare-earth intermetallics RX. Chem Mater 35(3):879–890. https://doi.org/10.1021/acs.chemmater.2c0242510.1021/acs.chemmater.2c02425 ↗
60. Zhang D, Oliynyk AO, Duarte GM et al (2018) Not just par for the course: 73 quaternary germanides RE4M2XGe4 (RE = La–Nd, Sm, Gd–Tm, Lu; M = Mn–Ni; X = Ag, Cd) and the search for intermetallics with low thermal conductivity. Inorg Chem 57(22):14249–14259. https://doi.org/10.1021/acs.inorgchem.8b0227910.1021/acs.inorgchem.8b02279 ↗
61. Villars P (1983) A three-dimensional structural stability diagram for 998 binary AB intermetallic compounds. J Less Common Met 92(2):215–238. https://doi.org/10.1016/0022-5088(83)90489-710.1016/0022-5088(83)90489-7 ↗
62. Tyvanchuk YB, Fecica M, Garcia G et al (2021) Ternary rare-earth-metal nickel indides RE23Ni7In4 (RE = Gd, Tb, Dy) with Yb23Cu7Mg4-type structure. Inorg Chem 60(23):17900–17910. https://doi.org/10.1021/acs.inorgchem.1c0248610.1021/acs.inorgchem.1c02486 ↗
63. Oliynyk AO, Sparks TD, Gaultois MW et al (2016) Gd12Co5.3Bi and Gd12Co5Bi, crystalline Doppelgänger with low thermal conductivities. Inorg Chem 55(13):6625–6633. https://doi.org/10.1021/acs.inorgchem.6b0082610.1021/acs.inorgchem.6b00826 ↗
64. Oliynyk AO, Mar A (2013) Rare-earth manganese germanides RE2+xMnGe2+y (RE=La, Ce) built from four-membered rings and stellae quadrangulae of Mn-centred tetrahedra. J Solid State Chem 206:60–65. https://doi.org/10.1016/j.jssc.2013.07.02510.1016/j.jssc.2013.07.025 ↗