In this repository, files in crystallographic information file (cif) format of ABX3 compounds are available. High-throughput (HT) screening for ABX3 compounds were implemented using random sampling and DFT. The method to generate highly stable structures of ABX3 compounds is explained in our previous work:
Saad M. Alqahtani, Abduljabar Q. Alsayoud and Fahhad H. Alharbi, “An Approach Based on Random Sampling and Density Functional Theory to Identify Highly Stable Structures of ABX3 Compounds,” Comput. Mater. Sci., vol. 192, no. 110304, p. 110304, 2021.
Saad M. Alqahtani, Abduljabar Q. Alsayoud and Fahhad H. Alharbi, “Identifying Highly Stable Structures of ABX3 Compounds: Cases of CaTiO3 and CsGeCl3 Perovskites,” 6th International Conference on Renewable Energy: Generation and Application, ICREG’21, IEEE, United Arab Emirates (UAE), 2021.
The full HT screening of highly stable ABX3 compounds is described in the following work:
Saad M. Alqahtani., Abduljabar Q. Alsayoud and Fahhad H. Alharbi, “Structures, band gaps, and formation energies of highly stable phases of inorganic ABX3 halides: A = Li, Na, K, Rb, Cs, Tl; B = Be, Mg, Ca, Ge, Sr, Sn, Pb; and X = F, Cl, Br & I,” RSC Adv., vol. 13, no. 13, p. 9026-9032, 2023.
The hosting website of the computational materials: https://cms-zgj7.onrender.com. Users need to wait about 15 seconds for the website to be activated by the server.