Materials design, synthesis, and transport properties of disordered rare-earth Zintl bismuthides with the anti-Th3P4 structure type

Michael O. Ogunbunmi, Sviatoslav Baranets and Svilen Bobev

Dalton Trans., 2022, 51, 5227
DOI: 10.1039/D2DT00412G

Exploiting the fraternal twin nature of thermoelectrics and topological insulators in Zintl phases as a tool for engineering new efficient thermoelectric generators

Michael O. Ogunbunmi and Svilen Bobev

J. Mater. Chem. C, 2023, 11, 8337
DOI: 10.1039/D3TC00556A

Charting the chemical space of Zintl phases with graph neural networks and bonding insights

Rinkumoni Chaliha, Manish Kothakonda, Cheng-Wei Lee, Jeffrey N. Law, Qian Yang, Svilen Bobev and Prashun Gorai

J. Mater. Chem. A, 2025, 13, 33385
DOI: 10.1039/D5TA06210A

The Zintl phase compounds AEIn2As2 (AE = Ca, Sr, Ba): topological phase transition under pressure

Wen-Ti Guo, Zhigao Huang and Jian-Min Zhang

Phys. Chem. Chem. Phys., 2022, 24, 17337
DOI: 10.1039/D2CP01764D

Enhanced thermoelectric performance in the zintl antimonides (Ca,RE)9Cd4Sb9 (RE = rare-earth metal). Synergy between increased structural complexity and drive towards optimized chemical bonding

M.O. Ogunbunmi, S. Baranets and S. Bobev

Materials Today Advances, 2022, 16, 100310
DOI: 10.1016/j.mtadv.2022.100310

Bridging text and crystal structures: literature-driven contrastive learning for materials science

Yuta Suzuki, Tatsunori Taniai, Ryo Igarashi, Kotaro Saito, Naoya Chiba, Yoshitaka Ushiku and Kanta Ono

Mach. Learn.: Sci. Technol., 2025, 6, 035006
DOI: 10.1088/2632-2153/ade58c

Encapsulation of Ba in InSb Framework Introduces Chirality in Clathrate-Like BaIn4Sb4

Genevieve Amobi, Frank Cerasoli, Arka Sarkar, Gayatri Viswanathan, Yao Abusa, Davide Donadio and Kirill Kovnir

Chem. Mater., 2025, 37, 8952
DOI: 10.1021/acs.chemmater.5c02201

Investigation of optoelectronic and thermoelectric properties of novel BaCd2X2 (X = P, As, Sb) Zintl-phase for energy harvesting applications

A.I. Aljameel, Ghulam M. Mustafa, Bisma Younas, Hanof Dawas Alkhaldi, Fawziah Alhajri, G.I. Ameereh, N. Sfina, Ali S. Alshomrany and Q. Mahmood

Journal of Physics and Chemistry of Solids, 2024, 189, 111953
DOI: 10.1016/j.jpcs.2024.111953

Structural transition and anisotropic magnetism in disordered Zintl phase Eu7Ga6Sb8

Matthew S. Cook, Elizabeth A. Peterson, Clément Girod, Ashley Weiland, Jian-Xin Zhu, J. D. Thompson, Sean M. Thomas and Priscila F. S. Rosa

Phys. Rev. Materials, 2023, 7
DOI: 10.1103/PhysRevMaterials.7.094601

Synthesis, Crystal and Electronic Structure of the New Ternary Compound Ca3InAs3

Wanyue Peng, Sviatoslav Baranets and Svilen Bobev

Crystals, 2022, 12, 1467
DOI: 10.3390/cryst12101467

Quaternary Zintl Phases Ba2InSnP3 and Ba2InSnAs3 with Complex Structures and n-Type Semiconducting Behavior

Sviatoslav Baranets, Thimira Kandabadage, Xiaoping Wang, Xiaojian Bai, David P. Young and Svilen Bobev

Chem. Mater., 2024, 36, 7570
DOI: 10.1021/acs.chemmater.4c01669

Transport behavior and thermoelectric properties of AMg2Sb2-based Zintl phases: The first-principles study

Zhen Ji, Wenhao Li, Lu Yu, Zipei Zhang, Sitong Wei, Huihui Ding, Xinyue Yang, Weiyu Song and Shuqi Zheng

Materials Today Communications, 2023, 34, 105367
DOI: 10.1016/j.mtcomm.2023.105367

The Zintl pnictides Yb10CdSb9 and Yb14CdSb11: New candidate thermoelectric materials

Michael O. Ogunbunmi, Kowsik Ghosh, Connor Donnelly, Sviatoslav Baranets and Svilen Bobev

Journal of Applied Physics, 2025, 137
DOI: 10.1063/5.0244442

A Case Study of the Thermoelectric Zintl Phases BaCd2Sb2 and BaNa2xCd2–xSb2 Reveals Unexpected Behavior of the Sodium Atoms

Mujde Yahyaoglu, Kowsik Ghosh, Saba Sepahban Shahgoli, Umut Aydemir and Svilen Bobev

Chem. Mater., 2025, 37, 5684
DOI: 10.1021/acs.chemmater.5c00768

High-efficiency thermoelectric performance of X2YN2 (X = Zr, Hf; Y S, Se) Zintl phases: A first-principles study

Łukasz Szeleszczuk, Katarzyna Mądra-Gackowska and Marcin Gackowski

Materials Chemistry and Physics, 2026, 353, 132115
DOI: 10.1016/j.matchemphys.2026.132115

Observation of Anomalously High Seebeck Coefficients in the Family of Zintl Phase Semiconductors Ca10RECdSb9 (RE = Rare-Earth Metal)

Michael O. Ogunbunmi and Svilen Bobev

Chem. Mater., 2022, 34, 8808
DOI: 10.1021/acs.chemmater.2c02103

Synthesis, crystal and electronic structure of the Zintl phase Ba16Sb11. A case study uncovering greater structural complexity via monoclinic distortion of the tetragonal Ca16Sb11 structure type.

Sviatoslav Baranets, Alexander Ovchinnikov, S. M. Gayomi K. Samarakoon and Svilen Bobev

Zeitschrift anorg allge chemie, 2023, 649
DOI: 10.1002/zaac.202300148

A new thermoelectric compound Mg3Ag4Bi4: Preparation, crystal structure, DFT calculation and thermoelectric performance

Jiandi Liu, Jianhua Ji, Tonghan Yang, Guangfeng Zhang, Shuohai Fang, Hui Luo, Tianhua Ju, Cuiyun He and Changzhong Liao

Journal of Alloys and Compounds, 2025, 1038, 182762
DOI: 10.1016/j.jallcom.2025.182762

Complex Structural Disorder in Thermoelectric Zintl Phases Eu21M4As18 (M = Mn, Zn)

Mohd Ishtiyak, Spencer R. Watts, Olha Pokhvata, Thimira Kandabadage and Sviatoslav Baranets

Zeitschrift anorg allge chemie, 2025, 651
DOI: 10.1002/zaac.202500070

Pressure-induced superconductivity in the Zintl topological insulator SrIn2As2

Weizheng Cao, Haifeng Yang, Yongkai Li, Cuiying Pei, Qi Wang, Yi Zhao, Changhua Li, Mingxin Zhang, Shihao Zhu, Juefei Wu, Lili Zhang, Zhiwei Wang, Yugui Yao, Zhongkai Liu, Yulin Chen and Yanpeng Qi

Phys. Rev. B, 2023, 108
DOI: 10.1103/PhysRevB.108.224510

Structural Complexity and Tuned Thermoelectric Properties of a Polymorph of the Zintl Phase Ca2CdSb2 with a Non-centrosymmetric Monoclinic Structure

Michael O. Ogunbunmi, Sviatoslav Baranets and Svilen Bobev

Inorg. Chem., 2022, 61, 10888
DOI: 10.1021/acs.inorgchem.2c01354

First-principles investigation of phosphorus-rich Zintl phases X₄P₆ (X = K, Rb, Cs) for efficient visible-light-driven photocatalytic energy conversion

S. Bendouda, M. Batouche, M.E.A. El Goutni, T. Seddik and Baltach Hadj

Computational and Theoretical Chemistry, 2026, 1256, 115653
DOI: 10.1016/j.comptc.2025.115653

First principle study of electronic, optoelectronic, and thermoelectric properties of zintl phase alloys BaAg2X2 (X = S, Se, Te) for renewable energy

Omar Zayed, Ghulam M. Mustafa, Fawziah Alhajri, G.I. Ameereh, Tariq M. Al-Daraghmeh, Bisma Younas, Majed Y. Almashnowi, N. Sfina and Q. Mahmood

Journal of Physics and Chemistry of Solids, 2025, 197, 112430
DOI: 10.1016/j.jpcs.2024.112430

Study of electronics, optoelectronic and thermoelectric aspects of novel Zintl-phase alloys CaCd2X2 (X = P, As, Sb) for solar cells and renewable energy

Omar Zayed, Ghulam M. Mustafa, Tariq M. Al-Daraghmeh, Bisma Younas, Norah Algethami, S. Bouzgarrou, Mohd Taukeer Khan, M.S. Al-Buriahi and Q. Mahmood

Solid State Communications, 2025, 403, 116020
DOI: 10.1016/j.ssc.2025.116020

Magnetic frustration-driven ground state properties of rare-earth magnetic ions on a breathing kagome lattice: a review of the Gd3Ru4Al12 structure type magnets

Michael O. Ogunbunmi, Harikrishnan S. Nair and André M. Strydom

Critical Reviews in Solid State and Materials Sciences, 2023, 48, 480
DOI: 10.1080/10408436.2022.2075827

Thermal and mechanical properties and the structural phase transition under pressure in AIn2As2 (A=Ca, Sr, Ba)

Wen-Ti Guo, Zhigao Huang and Jian-Min Zhang

Phys. Rev. B, 2023, 108
DOI: 10.1103/PhysRevB.108.094111

An ab initio analysis of the electronic, optical, and thermoelectric characteristics of the Zintl phase CsGaSb2

Sumayah Al-Essa, Saber Saad Essaoud, Abdelmadjid Bouhemadou, Mohammed Elamin Ketfi, Said Maabed, Fatima Djilani, Saad Bin-Omran, Missoum Radjai, Djamel Allali, Rabah Khenata and Yarub Al-Douri

Phys. Scr., 2024, 99, 095996
DOI: 10.1088/1402-4896/ad6f77

Magnetism and Thermoelectric Properties of the Zintl Semiconductor: Eu21Zn4As18

Md. Minhajul Islam, Maria Wróblewska, Zihao Shen, Eric S. Toberer, Valentin Taufour and Susan M. Kauzlarich

Chem. Mater., 2024, 36, 11499
DOI: 10.1021/acs.chemmater.4c02200

Anisotropic magnetism and electronic structure of trigonal EuAl2Ge2 single crystals

Santanu Pakhira, Asish K. Kundu, Farhan Islam, M. A. Tanatar, Tufan Roy, Thomas Heitmann, T. Yilmaz, E. Vescovo, Masahito Tsujikawa, Masafumi Shirai, R. Prozorov, David Vaknin and D. C. Johnston

Phys. Rev. B, 2023, 107
DOI: 10.1103/PhysRevB.107.134439

New layered quaternary Zintl pnictide oxides Ba2Zn2Pn2O (Pn = Sb, Bi): Discovery, crystal structures, band engineering, and transport properties

Mohd Ishtiyak, Hussien H. Osman, Spencer R. Watts, Md Rashed Alam, S.M. Gayomi K. Samarakoon, Thimira Kandabadage, Bhushan Thipe, Samuel Gallego-Parra, Xiaojian Bai, David P. Young and Sviatoslav Baranets

Solid State Sciences, 2025, 169, 108059
DOI: 10.1016/j.solidstatesciences.2025.108059

Synthesis and Transport Properties of the Family of Zintl Phases Ca3RESb3 (RE = La–Nd, Sm, Gd–Tm, Lu): Exploring the Roles of Crystallographic Disorder and Core 4f Electrons for Enhancing Thermoelectric Performance

Michael O. Ogunbunmi, Sviatoslav Baranets and Svilen Bobev

Chem. Mater., 2021, 33, 9382
DOI: 10.1021/acs.chemmater.1c03300

Prediction of the Topologically Nontrivial Phase in Three-Dimensional ABX Zintl Compounds

Ina Marie R. Verzola, Rovi Angelo B. Villaos, Zhi-Quan Huang, Hsin Lin and Feng-Chuan Chuang

ACS Omega, 2025, 10, 964
DOI: 10.1021/acsomega.4c08153

Synthesis and Crystal Structure of the Zintl Phases NaSrSb, NaBaSb and NaEuSb

Yi Wang and Svilen Bobev

Materials, 2023, 16, 1428
DOI: 10.3390/ma16041428

First-principles study of the rare earth anti-TH3P4 type zintles for opto-electronic and thermoelectric applications

Shahid Mehmood, Zahid Ali, Reem Altuijri, Lamia Abu El Maati, Shah Rukh Khan, S.V. Trukhanov, T.I. Zubar, M.I. Sayyed, D.I. Tishkevich and A.V. Trukhanov

Physica B: Condensed Matter, 2023, 670, 415353
DOI: 10.1016/j.physb.2023.415353

Investigation of a Ternary Zintl Phase KBaBi: Synthesis, Crystal Structure, and Preliminary Transport Properties

Takahiro Yamada, Junya Ohji and Akira Hosono

Zeitschrift anorg allge chemie, 2025, 651
DOI: 10.1002/zaac.202500064

Synthesis, Structure, and Properties of the Complex Zintl Phase Eu9Zn4.5As9: A Candidate Topological Insulator and Thermoelectric Material

Spencer R. Watts, Olha Pokhvata, Thimira Kandabadage, Bhushan Thipe, Xiaojian Bai, Svilen Bobev and Sviatoslav Baranets

Crystals, 2026, 16, 137
DOI: 10.3390/cryst16020137

From Three-Dimensional Clathrates to Two-Dimensional Zintl Phases AMSb2 (A = Rb, Cs; M = Ga, In) Composed of Pentagonal M–Sb Rings

Jian Wang, Bryan Owens-Baird and Kirill Kovnir

Inorg. Chem., 2022, 61, 533
DOI: 10.1021/acs.inorgchem.1c03217

Two Polymorphs of BaZn2P2: Crystal Structures, Phase Transition, and Transport Properties

Adam Balvanz, Sviatoslav Baranets, Michael O. Ogunbunmi and Svilen Bobev

Inorg. Chem., 2021, 60, 14426
DOI: 10.1021/acs.inorgchem.1c02209

Synthesis, crystal and electronic structure of BaLi2Cd2Ge2

Sviatoslav Baranets, Alexander Ovchinnikov and Svilen Bobev

Zeitschrift für Naturforschung B, 2021, 76, 689
DOI: 10.1515/znb-2021-0114

Study of electronic, optical, and thermoelectric properties of stabilized novel Zintl-Phase BaCu2X2 (X = S, Se, Te) for renewable energy

Hissah Saedoon Albaqawi, Sadia Nazir, Abdullah Almohammedi, Fekhra Hedhili, Nwuyer A. Al-Shammari, Mohamed Gandouzi, Manal Falej Alshammari, S. Bouzgarrou and Q. Mahmood

Physica B: Condensed Matter, 2026, 727, 418328
DOI: 10.1016/j.physb.2026.418328

First-principles study of the mechanical, dynamical and thermodynamic properties of MgAl 2 X 2 (X=Si and Ge)

Haiying Wu, Yahong Chen, Xiangyu Han, Pengfei Yin and Zijiang Liu

Philosophical Magazine, 2026, 1
DOI: 10.1080/14786435.2026.2646018

A Comprehensive Ab Initio Study of the Recently Synthesized Zintl Phase CsGaSb2 Structural, Dynamical Stability, Elastic and Thermodynamic Properties

Sumayah Al-Essa, Saber Saad Essaoud, Abdelmadjid Bouhemadou, Mohammed Elamin Ketfi, Saad Bin-Omran, Abdullah Chik, Missoum Radjai, Djamel Allali, Rabah Khenata and Yarub Al-Douri

J Inorg Organomet Polym, 2024, 34, 4174
DOI: 10.1007/s10904-024-03060-0

Structure, magnetic, opto-electronic and thermoelectric properties of A3In2As4 and A5In2As6 (A = Sr and Eu) Zintl phase compounds

T.A. Taha, Shahid Mehmood, Zahid Ali, ShahRukh Khan, Salma Aman, Hafiz Muhammad Tahir Farid, S.V. Trukhanov, T.I. Zubar, D.I. Tishkevich and A.V. Trukhanov

Journal of Alloys and Compounds, 2023, 938, 168614
DOI: 10.1016/j.jallcom.2022.168614

A review on recent selenium- and tellurium-based thermoelectric materials and chalcogenide/organic flexible thermoelectric applications

Minsu Kim, Dabin Park and Jooheon Kim

Materials Chemistry and Physics, 2025, 337, 130571
DOI: 10.1016/j.matchemphys.2025.130571

Near stoichiometric-ratio Mg3Sb2 thermoelectric thin films fabricated via multi-step annealing strategies

Qi Zou, Hongjing Shang, Zhongxin Liang, Lin Zhang, Xiaolei Wang, Yutong Chen, Changping Feng, Hongwei Gu, Zhifeng Ren and Fazhu Ding

Materials Today Physics, 2024, 48, 101552
DOI: 10.1016/j.mtphys.2024.101552