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Li et al. J. Mater. Inf. 2025, 5, 21 Journal of
DOI: 10.20517/jmi.2024.87
Materials Informatics

Research Article Open Access

High-throughput screening of phosphide
compounds for potassium-ion conductive cathode

application

2
1
Yawen Li , Natalia A. Kabanova , Vladislav A. Blatov 1,2 , Junjie Wang 1,*
1
State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072, Shaanxi, China.
2
SCTMS, Samara State Technical University, Samara 443100, Russian Federation.
* Correspondence to: Prof. Junjie Wang, State Key Laboratory of Solidification Processing, Northwestern Polytechnical
University, Youyi campus, 127 West Youyi Road, Beilin District, Xi’an 710072, Shaanxi, China. E-mail: wang.junjie@nwpu.edu.cn

How to cite this article: Li, Y.; Kabanova, N. A.; Blatov, V. A.; Wang, J. High-throughput screening of phosphide compounds for
potassium-ion conductive cathode application. J. Mater. Inf. 2025, 5, 21. https://dx.doi.org/10.20517/jmi.2024.87

Received: 14 Dec 2024 First Decision: 13 Jan 2025 Revised: 26 Jan 2025 Accepted: 7 Feb 2025 Published: 11 Mar 2025

Academic Editor: Yaqiong Su Copy Editor: Pei-Yun Wang Production Editor: Pei-Yun Wang

Abstract
Cathode materials are crucial in potassium (K) batteries, directly impacting their performance and lifespan. In this
study, we used a combination of geometrical-topological (GT) analysis, bond valence site energy (BVSE), Kinetic
Monte Carlo (KMC), and first-principles calculations to screen potential cathode materials for K-ion batteries
among inorganic phosphides. Through GT analysis, we screened 143 K- and P-containing compounds and identified
30 with two- or three-dimensional K-ion migration pathways. BVSE further narrowed down 13 compounds with K-
ion migration energies below 1 eV. KMC simulations of ionic conductivity led to the selection of K Cu P for detailed
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first-principles calculations. It was demonstrated that K Cu P possesses a reversible capacity of 72.47 mAh·g ,
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minimal volume change (1.47%), and a charge compensation mechanism involving Cu and P. Its low migration
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energy barrier contributes to a high ionic diffusion coefficient and conductivity of 1.87 × 10 S·cm at 25 °C, making
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K Cu P a promising candidate for stable and efficient K-ion diffusion in cathode applications.
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Keywords: High-throughput calculation screening, potassium batteries, cathode material, geometrical-topological
approach, bond valence site energy, density functional theory

© The Author(s) 2025. Open Access This article is licensed under a Creative Commons Attribution 4.0
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