Dataset for "stability, metastability, and exfoliability of MAX phases and their 2D MXene derivatives: Insights from electronic structure calculations"
| datacite.relation.isSupplementTo | https://doi.org/10.5281/zenodo.15489796 | |
| dc.contributor.author | Ali Muhammad, Malik | |
| dc.date.accessioned | 2025-10-06T21:08:55Z | |
| dc.date.created | 2025-09-15 | |
| dc.date.issued | 2025-10-06 | |
| dc.description | 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 <filename>.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. - Documentation: ASE database guide - https://ase-lib.org/ase/db/db.html Naming and metadata: Files are named by chapter and contain self-explanatory metadata. | |
| dc.description.version | 1.0 | |
| dc.identifier.uri | https://tudatalib.ulb.tu-darmstadt.de/handle/tudatalib/4835 | |
| dc.language.iso | en | |
| dc.rights.license | CC-BY-4.0 (https://creativecommons.org/licenses/by/4.0) | |
| dc.subject | MAX phases | |
| dc.subject | density functional theory | |
| dc.subject | GPAW | |
| dc.subject | metastability | |
| dc.subject | exfoliability | |
| dc.subject | vacancy formation energy | |
| dc.subject | thermodynamics | |
| dc.subject | MXenes | |
| dc.subject.classification | 4.32-03 | |
| dc.subject.ddc | 620 | |
| dc.title | Dataset for "stability, metastability, and exfoliability of MAX phases and their 2D MXene derivatives: Insights from electronic structure calculations" | |
| dc.type | Dataset | |
| dc.type | Software | |
| dcterms.accessRights | openAccess | |
| person.identifier.orcid | #PLACEHOLDER_PARENT_METADATA_VALUE# | |
| tuda.agreements | true | |
| tuda.project | DFG | 405553726 | TRR270 HoMMage | |
| tuda.unit | TUDa |
Files
Original bundle
1 - 14 of 14
| Name | Description | Size | Format | |
|---|---|---|---|---|
| Ch 04 MAX_phases_DFT_non_spin_polarized.db | This database contains final structures optimized by DFT (GPAW). Each structure contains DFT energies, which are used in the analysis of the thermodynamic stability. | 12.89 MB | Unknown data format | |
| Ch 04 MAX_phases_DFT_spin_polarized.db | This file contains final relaxed structures of MAX phases. Each row is a structure that contains information about the atomic positions and additional metadata and energies. The energies are used in the stability analysis. This file format is ASE SQlite database (.db). It can be opened in Python (import ase.db) or via the command-line tool ase db <filename>.db on Linux/macOS. | 7.32 MB | Unknown data format | |
| Ch 04 Side phases DFT non-spin polarized.db | 1.2 MB | Unknown data format | ||
| Ch 04 Side_phases_DFT_spin_polarized.db | 232 KB | Unknown data format | ||
| Ch 04 heatmap_nitrides_reaction_enthalpies.csv | This file contains reaction enthalpies of MAX nitrides. | 78.9 KB | comma-separated values | |
| Ch 04 heatmap_carbides_reation_enthalpies.csv | This file contains reaction enthalpies of MAX carbides | 77.93 KB | comma-separated values | |
| Ch 05 Quasi_Harmonic.zip | This zip file contains Quasi Harmonic calculations done using phonopy for Al, Au, Ti2AlN, Ti2AuN. Folder Structure: Al Au Ti2AlN Ti2AuN | 2.64 MB | ZIP-Archivdateien | |
| Ch 05 Mo2GaCuC_DFT_static.db | This file contains Mo2Ga1-xCuxC structures that are subjected to static DFT calculations. | 512 KB | Unknown data format | |
| Ch 05 Mo2GaC vacancy_DFT_static.db | This file contains Cu-substituted Mo2Ga1-xCuC structures that also contain an isolated Ga vacancy. | 1.18 MB | Unknown data format | |
| Ch 05 CuCl2_GaCl3_DFT.db | This database contains DFT optimized structures of CuCl2 and GaCl3, which are required for reaction energies analysis. | 68 KB | Unknown data format | |
| Ch 05 Elements_DFT.db | This file contains DFT optimized structures of Cu and Ga. | 76 KB | Unknown data format | |
| Ch 05 Mo2Ga1-xCuxC_DFT_relaxed.db | This file contains mixed Ga/Cu Mo2Ga1-xCuxC structures that have been optimized (positions + cell) through DFT. This data is used in lattice parameters change upon Cu substitution in Chapter 05. Each row is a structure, that also has original structure inside the key: 'data'. This original structure can be used to evaluate the change in lattice parameters during DFT optimization. | 440 KB | Unknown data format | |
| Ch 04 Elements_DFT_spin_polarized .db | 220 KB | Unknown data format | ||
| Ch 04 Elements_DFT_non_spin_polarized.db | 240 KB | Unknown data format |