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RESEARCH PAPER · Chemistry of Materials · 2017

Magnetocaloric Behavior in Ternary Europium Indides EuT5In: Probing the Design Capability of First-Principles-Based Methods on the Multifaceted Magnetic Materials

Inna Bigun, Simon Steinberg, Volodymyr Smetana, Yaroslav Mudryk, Yaroslav M. Kalychak, L. Havela, V. K. Pecharsky, Anja‐Verena Mudring

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Magnetocaloric Behavior in Ternary Europium Indides EuT5In: Probing the Design Capability of First-Principles-Based Methods on the Multifaceted Magnetic MaterialsOriginalEuNi 5 InH 1.5−x (x = 0–1.5): hydrogen induced structural and magnetic transitions13Computational Design of Functional Materials13R 3Au9 Pn ( R = Y, Gd–Tm; Pn = Sb, Bi): A Link between Cu10Sn3 and Gd14Ag519Revealing the Nature of Bonding in Rare‐Earth Transition‐Metal Tellurides by Means of Methods Based on First Principles24Revisiting the Si–Te System: SiTe2 Finally Found by Means of Experimental and Quantum-Chemical Techniques27Gold Polar Intermetallics: Structural Versatility through Exclusive Bonding Motifs45Controlling magnetism via transition metal exchange in the series of intermetallics Eu(T1,T2) 5 In (T = Cu, Ag, Au)2Bringing order to large-scale disordered complex metal alloys: Gd 2 Au 15−x Sb x and BaAu x Ga 12−x2The Mineral Stützite: a Zintl-Phase or Polar Intermetallic? A Case Study Using Experimental and Quantum-Chemical Techniques23R14(Au, M)51 (R = Y, La–Nd, Sm–Tb, Ho, Er, Yb, Lu; M = Al, Ga, Ge, In, Sn, Sb, Bi): Stability Ranges and Site Preference in the Gd14Ag51 Structure Type5Fermi-Level Characteristics of Potential Chalcogenide Superconductors27Antiferromagnetic semiconductor Eu 3 Sn 2 P 4 with Sn–Sn dimer and crown-wrapped Eu6Revealing the Nature of Chemical Bonding in an ALn2Ag3Te5-Type Alkaline-Metal (A) Lanthanide (Ln) Silver Telluride16Machine Learning Optimization of p-Type Transparent Conducting Films42Squares of gold atoms and linear infinite chains of Cd atoms as building units in the intermetallic phases REAu4Cd2 (RE=La–Nd, Sm) with YbAl4Mo2-type structure4An overview on the structural diversity of europium based ternary intermetallics23Ternary Polar Intermetallics within the Pt/Sn/R Systems (R = La–Sm): Stannides or Platinides?7Revealing the Bonding Nature in an ALnZnTe3-Type Alkaline-Metal (A) Lanthanide (Ln) Zinc Telluride by Means of Experimental and Quantum-Chemical Techniques13Eu2CuSe3 Revisited by Means of Experimental and Quantum‐Chemical Techniques11Achieving a sub-10 nm nanopore array in silicon by metal-assisted chemical etching and machine learning57Sr7N2Sn3: a layered antiperovskite-type nitride stannide containing zigzag chains of Sn4 polyanions5Rb 3 Er 4 Cu 5 Te 10 : Exploring the Frontier between Polar Intermetallics and Zintl‐Phases via Experimental and Quantumchemical Approaches11Four ternary silicides in the La–Ni–Si system: from polyanionic layers to frameworks9Frustration-Induced Inversion of the Magnetocaloric Effect and Metamagnetic Transition in Substituted Pyrochlore Iridates15Examination of a Structural Preference in Quaternary Alkali-Metal (A) Rare-Earth (R) Copper Tellurides by Combining Experimental and Quantum-chemical Means11Canted antiferromagnetic order in EuZn2As2 single crystals20Magnetocaloric materials for hydrogen liquefaction52Reentrant Magnetic Transition and Magnetocaloric Properties in the Mixed Valence Eu8CuNi2.5Si42.5 Type I Clathrate Compound0Intermetallics of 4:4:1 and 3:3:1 series in La–(Co,Ni)–M (M = Bi, Pb, Te, Sb, Sn and Ga, Al) systems and their properties3Multiple magnetic transition and magnetocaloric properties in the mixed valence Eu8CuNi2.5Si42.5 type I clathrate compound1Exploring the Nature of Ag–Ag Interactions in Different Tellurides by Means of the Crystal Orbital Bond Index (COBI)4Magnetocaloric properties of single-crystalline Eu5In2Sb64La–Ni–Si: A Gold Mine with a Diamond1Exploring the correlation between chemical bonding and structural distortions in TbCu0.33Te24The Power of Lanthanides: Same Composition, But Different Lanthanides Leading to Different Interesting Materials Properties, from Magnetocalorics to Molecular Magnets and Phosphors0The power of lanthanides: same composition, but different lanthanides leading to different interesting materials properties, from magnetocalorics to molecular magnets and phosphors1Y 4 Ni 0.71 Ag 1.29 : Expanding the Boundaries of the Gd 4 RhIn Structure Type1Quantum Spin Liquid Behavior in the S = 5/2 Antiferromagnetic Kagomé-Lattice Iron Fluorophosphates0

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  1. EuNi 5 InH 1.5−x (x = 0–1.5): hydrogen induced structural and magnetic transitions

    Journal of Materials Chemistry C · 2017-01-01

    Inna Bigun, Volodymyr Smetana, Yaroslav Mudryk, Ihor Z. Hlova, Mariya V. Dzevenko, L. Havela, Yaroslav M. Kalychak, V. K. Pecharsky, Anja‐Verena Mudring

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  2. Computational Design of Functional Materials

    Chemistry of Materials · 2017-03-28

    Jean‐Luc Brédas, Kristin Aslaug Persson, Ram Seshadri

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  3. R 3Au9 Pn ( R = Y, Gd–Tm; Pn = Sb, Bi): A Link between Cu10Sn3 and Gd14Ag51

    Inorganic Chemistry · 2017-06-05

    Chris Celania, Volodymyr Smetana, Alessia Provino, V. K. Pecharsky, P. Manfrinetti, Anja‐Verena Mudring

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  4. Revealing the Nature of Bonding in Rare‐Earth Transition‐Metal Tellurides by Means of Methods Based on First Principles

    European Journal of Inorganic Chemistry · 2017-06-23

    Fabian C. Gladisch, Simon Steinberg

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  5. Revisiting the Si–Te System: SiTe2 Finally Found by Means of Experimental and Quantum-Chemical Techniques

    Inorganic Chemistry · 2017-08-28

    Kai C. Göbgen, Simon Steinberg, Richard Dronskowski

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  6. Gold Polar Intermetallics: Structural Versatility through Exclusive Bonding Motifs

    Accounts of Chemical Research · 2017-11-07

    Volodymyr Smetana, Melissa L. Rhodehouse, Gerd Meyer, Anja‐Verena Mudring

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  7. Controlling magnetism via transition metal exchange in the series of intermetallics Eu(T1,T2) 5 In (T = Cu, Ag, Au)

    Journal of Materials Chemistry C · 2017-11-24

    Volodymyr Smetana, Yaroslav Mudryk, V. K. Pecharsky, Anja‐Verena Mudring

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  8. Bringing order to large-scale disordered complex metal alloys: Gd 2 Au 15−x Sb x and BaAu x Ga 12−x

    CrystEngComm · 2017-11-28

    Chris Celania, Volodymyr Smetana, Anja‐Verena Mudring

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  9. The Mineral Stützite: a Zintl-Phase or Polar Intermetallic? A Case Study Using Experimental and Quantum-Chemical Techniques

    Inorganic Chemistry · 2017-12-18

    Kai C. Göbgen, Fabian C. Gladisch, Simon Steinberg

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  10. R14(Au, M)51 (R = Y, La–Nd, Sm–Tb, Ho, Er, Yb, Lu; M = Al, Ga, Ge, In, Sn, Sb, Bi): Stability Ranges and Site Preference in the Gd14Ag51 Structure Type

    Crystal Growth & Design · 2017-12-19

    Chris Celania, Volodymyr Smetana, Alessia Provino, P. Manfrinetti, Anja‐Verena Mudring

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  11. Fermi-Level Characteristics of Potential Chalcogenide Superconductors

    Chemistry of Materials · 2018-03-20

    Kai S. Fries, Simon Steinberg

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  12. Antiferromagnetic semiconductor Eu 3 Sn 2 P 4 with Sn–Sn dimer and crown-wrapped Eu

    Journal of Materials Chemistry C · 2019-01-01

    Joanna M. Blawat, Przemysław Swatek, Xin Gui, Rongying Jin, Weiwei Xie

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  13. Revealing the Nature of Chemical Bonding in an ALn2Ag3Te5-Type Alkaline-Metal (A) Lanthanide (Ln) Silver Telluride

    Inorganics · 2019-05-31

    Kai C. Göbgen, Kai S. Fries, Fabian C. Gladisch, Richard Dronskowski, Simon Steinberg

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  14. Machine Learning Optimization of p-Type Transparent Conducting Films

    Chemistry of Materials · 2019-08-14

    Lingfei Wei, Xiaojie Xu, Gurudayal Gurudayal, James Bullock, Joel W. Ager

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  15. Squares of gold atoms and linear infinite chains of Cd atoms as building units in the intermetallic phases REAu4Cd2 (RE=La–Nd, Sm) with YbAl4Mo2-type structure

    Zeitschrift für Naturforschung B · 2019-11-02

    Christian Paulsen, Theresa Block, Christopher Benndorf, Oliver Oeckler, Judith Bönnighausen, Oliver Janka, Rainer Pöttgen

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  16. An overview on the structural diversity of europium based ternary intermetallics

    Journal of Solid State Chemistry · 2019-11-06

    Seethiraju D. Ramarao, Ashutosh Kumar Singh, Udumula Subbarao, Sebastian Chirambatte Peter

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  17. Ternary Polar Intermetallics within the Pt/Sn/R Systems (R = La–Sm): Stannides or Platinides?

    Inorganic Chemistry · 2020-05-07

    Melissa L. Rhodehouse, Volodymyr Smetana, Chris Celania, Anja‐Verena Mudring, Gerd Meyer

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  18. Revealing the Bonding Nature in an ALnZnTe3-Type Alkaline-Metal (A) Lanthanide (Ln) Zinc Telluride by Means of Experimental and Quantum-Chemical Techniques

    Crystals · 2020-10-10

    Katharina Eickmeier, Simon Steinberg

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  19. Eu2CuSe3 Revisited by Means of Experimental and Quantum‐Chemical Techniques

    European Journal of Inorganic Chemistry · 2021-02-26

    Fabian C. Gladisch, Stefan Maier, Simon Steinberg

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  20. Achieving a sub-10 nm nanopore array in silicon by metal-assisted chemical etching and machine learning

    International Journal of Extreme Manufacturing · 2021-05-10

    Yun Chen, Yanhui Chen, Junyu Long, Dachuang Shi, Xin Chen, Maoxiang Hou, Jian Gao, Huilong Liu, Yunbo He, Bi Fan, Ching‐Ping Wong, Ni Zhao

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  21. Sr7N2Sn3: a layered antiperovskite-type nitride stannide containing zigzag chains of Sn4 polyanions

    Zeitschrift für Naturforschung B · 2021-08-25

    Hisanori Yamane, Simon Steinberg

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  22. Rb 3 Er 4 Cu 5 Te 10 : Exploring the Frontier between Polar Intermetallics and Zintl‐Phases via Experimental and Quantumchemical Approaches

    European Journal of Inorganic Chemistry · 2021-10-08

    Fabian C. Gladisch, Jan van Leusen, Marco T. Passia, Paul Kögerler, Simon Steinberg

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  23. Four ternary silicides in the La–Ni–Si system: from polyanionic layers to frameworks

    CrystEngComm · 2022-01-01

    Marcella Pani, Alessia Provino, Volodymyr Smetana, Vitalii Shtender, Cristina Bernini, Anja‐Verena Mudring, P. Manfrinetti

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  24. Frustration-Induced Inversion of the Magnetocaloric Effect and Metamagnetic Transition in Substituted Pyrochlore Iridates

    ACS Applied Electronic Materials · 2022-03-24

    Vinod Kumar Dwivedi, P. Mandal, Soumik Mukhopadhyay

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  25. Examination of a Structural Preference in Quaternary Alkali-Metal (A) Rare-Earth (R) Copper Tellurides by Combining Experimental and Quantum-chemical Means

    Inorganic Chemistry · 2022-06-06

    Fabian C. Gladisch, Thomas Pippinger, Jens Meyer, Julian Pries, Jens Richter, Simon Steinberg

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  26. Canted antiferromagnetic order in EuZn2As2 single crystals

    Scientific Reports · 2022-08-30

    Z. Bukowski, Damian Rybicki, Michał Babij, J. Przewoźnik, Łukasz Gondek, Jan Żukrowski, Cz. Kapusta

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  27. Magnetocaloric materials for hydrogen liquefaction

    The Innovation Materials · 2023-01-01

    Carlos Romero-Mu ntilde iz, Jia Yan Law, Jorge Revuelta-Losada, Luis M. Moreno-Ramírez, Victorino Franco

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  28. Reentrant Magnetic Transition and Magnetocaloric Properties in the Mixed Valence Eu8CuNi2.5Si42.5 Type I Clathrate Compound

    SSRN Electronic Journal · 2023-01-01

    Pooja Rawat, Seunghun Cha, Jin Hee Kim, Jae Hyun Yun, Jong‐Soo Rhyee

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  29. Intermetallics of 4:4:1 and 3:3:1 series in La–(Co,Ni)–M (M = Bi, Pb, Te, Sb, Sn and Ga, Al) systems and their properties

    Journal of Alloys and Compounds · 2024-02-03

    Vitalii Shtender, Volodymyr Smetana, Jean‐Claude Crivello, Anatolii F. Kravets, Łukasz Gondek, Anja‐Verena Mudring, Martin Sahlberg

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  30. Multiple magnetic transition and magnetocaloric properties in the mixed valence Eu8CuNi2.5Si42.5 type I clathrate compound

    Heliyon · 2024-04-25

    Pooja Rawat, Seunghun Cha, Jin Hee Kim, Jae Hyun Yun, Jong‐Soo Rhyee

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  31. Exploring the Nature of Ag–Ag Interactions in Different Tellurides by Means of the Crystal Orbital Bond Index (COBI)

    Inorganics · 2024-07-12

    Leander Weinelt, Simon Steinberg

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  32. Magnetocaloric properties of single-crystalline Eu5In2Sb6

    Journal of Alloys and Compounds · 2024-08-28

    Karol Synoradzki, T. Toliński, Qurat Ul Ain, Michał Matczak, Tetiana Romanova, D. Kaczorowski

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  33. La–Ni–Si: A Gold Mine with a Diamond

    Inorganic Chemistry · 2024-11-18

    Volodymyr Smetana, Davide Grilli, Vitalii Shtender, Marcella Pani, P. Manfrinetti, Anja‐Verena Mudring

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  34. Exploring the correlation between chemical bonding and structural distortions in TbCu0.33Te2

    Journal of Physics Condensed Matter · 2024-12-30

    Leander Weinelt, Simon Steinberg

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  35. The Power of Lanthanides: Same Composition, But Different Lanthanides Leading to Different Interesting Materials Properties, from Magnetocalorics to Molecular Magnets and Phosphors

    SSRN Electronic Journal · 2025-01-01

    Anja‐Verena Mudring, Magdalena Wilk-Kozubek, Yaroslav Mudryk, Denis Prodius, Oleksandr Dolotko, Sheikh Jamil Ahmed, Jacob Overgaard, Volodymyr Smetana

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  36. The power of lanthanides: same composition, but different lanthanides leading to different interesting materials properties, from magnetocalorics to molecular magnets and phosphors

    Polyhedron · 2025-09-27

    Magdalena Wilk-Kozubek, Yaroslav Mudryk, Denis Prodius, Oleksandr Dolotko, Jacob Overgaard, Sheikh Ahmed, Volodymyr Smetana, Vitalij Pecharsky, Anja‐Verena Mudring

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  37. Y 4 Ni 0.71 Ag 1.29 : Expanding the Boundaries of the Gd 4 RhIn Structure Type

    Zeitschrift für anorganische und allgemeine Chemie · 2026-06-01

    Chris Celania, Volodymyr Smetana, Anja‐Verena Mudring

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  38. Quantum Spin Liquid Behavior in the S = 5/2 Antiferromagnetic Kagomé-Lattice Iron Fluorophosphates

    Research Square · 2026-07-23

    Anja‐Verena Mudring, Stefanie Siebeneichler, Katharina Dorn, Volodymyr Smetana, Guillaume Bousrez, Elisabetta Nocerino, Ola Forslund, Alexander Ovchinnikov, T. Shiroka, Martin Må̊nsson

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