Intermetallic_surface

Database of Electronic Structures for Intermetallic Surfaces

In our work of Charting the Electronic Structure for Discovering Intermetallic Catalysts, we computed electronic structure of 12,057 intermetallic surface generated from a pool of 2,358 binary and tenary intermetallic hosted in Materials Project

Interactive database

The database is available interactively at this link. For any inquiry of the raw data, feel free to email Prof. Bin Ouyang at bouyang@fsu.edu

Usage of the Interactive database

1. Heatmap of intermetallic design space

The index page of the Database Website

2. Chart of electronic structures

By clicking any elemental pair that you are interested in. It will direct you into the corresponding data page of specific metal pair. The example of all data for Co-Fe bimetallic systems are shown below

Citing

We offer such dataset for promoting the transparency of research. Whenever our repo can be useful for you, please consider citing our paper

@article{IntermetallicSurface,
  title={Charting the Electronic Structure for Discovering Intermetallic Catalysts},
  author={He, Zhengda and Ouyang, Bin},
  journal={Under review},
  html={Under review},
  year={2024}
}