This dataset contains the computational research data underlying the doctoral thesis "Stability, metastability, exfoliability of MAX phases and their 2D MXene derivatives: insights from electronic structure calculations" (TU Darmstadt, 2025).
Coverage: Only the data related to Chapter 04 – Stability of MAX phases and their magnetic properties and Chapter 05 – Stability of unconventional MAX phases are included in this repository. The data for the MXene Chapters ( Chapter 06 and Chapter 07) are already available on the Zenodo: DOI 10.5281/zenodo.15489796, with details in the accompanying publication: DOI 10.1038/s41699-025-00581-1.
Note: No analysis scripts are included in this record, because the analyses rely on self-developed Python modules; these modules are available from the author upon request. For Chapter 06 and Chapter 07, the analysis scripts are provided in the Zenodo repository (DOI: 10.5281/zenodo.15489796).
File Formats and Usage:
- Data are provided as ASE SQLite databases (*.db).
- Command line: ase db .db
- Python:
"from ase.db import connect
with connect("filename.db") as db:
for row in db.select():
print(row.formula, row.energy) # iterate records, or do sth else.
Naming and metadata:
Files are named by chapter and contain self-explanatory metadata.
