Department of Chemistry



Xin Gui

Assistant Professor


Chevron Science Center, 219 Parkman Avenue

Pittsburgh, PA 15260

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Research Overview

Quantum Materials

Quantum materials, as an emergent concept, include materials where electronic or magnetic properties originate from nontrivial quantum mechanics. Such materials are attractive not only due to their exotic electron-electron interaction, which is a huge part of research in the field of condensed matter physics, but also vast potential applications and resulting economic benefits.

Our work is mainly about design and synthesis of novel quantum materials, such as superconductors, magnetic topological materials, quantum spin liquids etc., by using solid-state chemistry intuitions (crystal structure, chemical bonding etc.). Moreover, connecting these new quantum materials with real-life applications (quantum computers, memory chips, heterogeneous catalysis etc.) is another major direction of our research. We utilize a variety of experimental techniques, such as solid-state synthesis, crystal growth, powder/single crystal X-ray diffraction, powder/single crystal neutron diffraction, magnetic properties/electrical transport/heat capacity measurements etc. together with density-functional theory (DFT) calculations to achieve our research goals.

Our research is strongly interdisciplinary between chemistry, physics, materials science and electrical engineering. Anyone who is interested in making novel solid-state materials and applying them into our life is welcomed to join.


“Metal-Insulator Transition and Anomalous Lattice Parameters Changes in Ru-doped VO2,” Gui, X.; Cava, R. J. arXiv:2203.14160 submitted 2022
“LaIr3Ga2: A Superconductor based on a Kagome Lattice of Ir,” Gui, X.; Cava, R. J. Chem. Mater. 2022, 34, 2824-2832
“Ferromagnetic Cr4PtGa17: A Half-Heusler-Type Compound with a Breathing Pyrochlore Lattice,” Gui, X.; Feng, E.; Cao, H.; Cava, R. J. J. Am. Chem. Soc. 2021, 143, 14342-14351
“Magnetic transitions in the 1-D chain compounds NdPd5Ge3 and NdPt5Ge3,” Gui, X.; Cava, R. J. J. Phys. Condens. Matter 2021, 33, 435801
“Crystal Structure, Magnetic Properties and Bonding Analysis of M3Pt23Ge11 (M=Ca, Sr, Ba and Eu),” Gui, X.; Cava, R. J. J. Solid State Chem. 2021, 303, 122486
“Spin Reorientation in Antiferromagnetic Layered FePt5P,” Gui, X.; Marshall, M.; Dissanayaka Mudiyanselage, R.S.; Klein, R.A.; Chen, Q.; Zhang, Q.; Shelton, W.; Zhou, H.; Brown, C.M.; Cao, H.; Greenblatt, M.; Xie, W. ACS Appl. Electron. Mater. 2021, 3, 3501-3508
“Chemistry in Superconductivity,” Gui, X.*; Lv, B. *; Xie, W. * Chem. Rev. 2021, 121, 2966-2991
“Chemical Bonding Governs Complex Magnetism in MnPt5P,” Gui, X.; Klein, R.; Brown, C. M.; Xie, W. Inorg. Chem. 2021, 60, 87-96
“A Novel Magnetic Material by Design: Observation of Yb3+ with Spin-1/2 in YbxPt5P,” Gui, X.; Chang, T.-R.; Wei, K.; Daum, M. J.; Graf, D. E.; Baumbach, R. E.; Mourigal, M.; Xie, W. ACS Cent. Sci. 2020, 6, 2023-2030
“Design and Synthesis of a New Layered Rare-Earth-Free Ferromagnet: MnPt5As,” Gui, X.; Xie, W. Chem. Mater. 2020, 32 3922-3929
“Superconductivity in Metal-Rich Chalcogenide Ta2Se,” Gui, X.; Górnicka, K.; Klimczuk, T.; Xie, W. Inorg. Chem. 2020, 59, 5798-5802
“Pressure-Induced plane-to-chain, insulator to metal transition in CaMn2Bi2,” Gui, X.; Finkelstein, G. J.; Chen, K.; Yong, T.; Dera, P.; Cheng, J.; Xie, W.  Inorg. Chem. 2019, 58, 8933-8937
“Pt-rich Intermetallic APt8P2 (A = Ca and La),” Gui, X.*; Sobczak, Z.; Klimczuk, T.; Xie, W.* J. Alloy Compd. 2019, 798, 53-58
“A New Magnetic Topological Quantum Material Candidate by Design,” Gui, X.; Pletikosic, I.; Cao, H.; Tien, H.J.; Xu, X.; Zhong, R.; Wang, G.; Chang, T.R.; Jia, S.; Valla, T.; Xie, W.; Cava, R. J. ACS Cent. Sci. 2019, 5, 900-910
“Enhanced Néel Temperature in EuSnP under Pressure,” Gui, X.; Finkelstein, G. J.; Graf, D. E.; Wei, K.; Zhang D.; Baumbach, R. E.; Dera, P.; Xie, W. Dalton Trans. 2019, 48, 5327-5334
“Geometric and Magnetic Structure of K2ReI6 as an Antiferromagnetic Insulator with Ferromagnetic Spin-Canting,” Gui, X.; Calder, S.; Cao, H.; Yu, T.; Xie, W.  J. Phys. Chem. C. 2019, 123, 1645-1652
“Superconducting SrSnP with Strong Sn–P Antibonding Interaction: Is the Sn Atom Single or Mixed Valent?,” Gui, X.; Sobczak, Z.; Chang, T.R.; Xu, X.; Huang, A.; Jia, S.; Jeng, H.T.; Klimczuk, T.; Xie, W. Chem. Mater. 2018, 30, 6005-6013
“Ternary Bismuthide SrPtBi2: Computation and Experiment in Synergism to Explore Solid-State Materials,” Gui, X.; Zhao, X.; Sobczak, Z; Wang, C. Z.; Klimczuk, T.; Ho, K. M.; Xie W. J. Phys. Chem. C 2018, 122, 5057-5063
“Pt–Bi Antibonding Interaction: The Key Factor for Superconductivity in Monoclinic BaPt2Bi2,” Gui, X.; Xing, L.; Wang, X.; Bian, G.; Jin, R.; Xie, W. Inorg. Chem. 2018, 57, 1698-1701
“Monoclinic 122-Type BaIr2Ge2 with a Channel Framework: A Structural Connection between Clathrate and Layered Compounds,” Gui, X.; Chang, T. R.; Kong,T.; Pan, M. T.; Cava, R. J.; Xie W. Materials 2017, 10, 818