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(abstract)

This repository contains the electronic band structures computed using VASP for ternary Heusler alloys reported in https://www.sciencedirect.com/science/article/pii/S1359645425005981. The number of entries is 51,373. The band structure data is stored in a JSON format and can be easily loaded and processed using Python, as detailed below.

The data is organized by compound type (full, inverse, half) and crystal structure (cubic, tetragonal).

- Band_json_full_cubic_241229.tar.xz: Full Heusler compounds in cubic structure
- Band_json_full_tetra_241229.tar.xz: Full Heusler compounds in tetragonal structure
- Band_json_inverse_cubic_241229.tar.xz: Inverse Heusler compounds in cubic structure
- Band_json_inverse_tetra_241229.tar.xz: Inverse Heusler compounds in tetragonal structure
- Band_json_half_cubic_241229.tar.xz: Half Heusler compounds in cubic structure
- Band_json_half_tetra_241229.tar.xz: Half Heusler compounds in tetragonal structure

Data origin type: other

Rights:

• Creative Commons BY Attribution 4.0 International
  

Keyword: Heusler alloys, Density functional theory, Band structure

Date published: 2025-07-16

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Manuscript type: Not a journal article

MDR DOI: https://doi.org/10.48505/nims.5793

First published URL: https://doi.org/10.1016/j.actamat.2025.121312

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Updated at: 2025-10-06 16:30:11 +0900

Published on MDR: 2025-10-06 16:21:50 +0900