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| <h1><span style="color: rgb(144, 144, 144);">M</span><span style="color: rgb(97, 131, 216);">X</span>enes Database</h1> |
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| This database was created based on the results obtained after a comprehensive computational screening of over 4000 MXene structures, published in |
| <a href="https://doi.org/10.1002/eem2.12774" target="_blank"><em>Energy Environ. Mater.</em> 2024, <strong>7</strong>, e12774</a> and |
| <a href="https://doi.org/10.1039/D3TA01933K" target="_blank"><em>J. Mater. Chem. A</em> 2023, <strong>11</strong>, 13754-13764</a>. |
| It has been used to develop the <a href="https://github.com/diegonti/mxgap">MXgap</a> program, a Machine Learning tool to predict MXene bandgaps. |
| The database is oficially published in <a href="https://doi.org/10.1021/acscatal.5c04191" target="_blank"><em>ACS Catal.</em> 2025, <strong> 15</strong>, 14403-14413</a>. So, if you use this database, please cite: |
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| <pre>D. Ontiveros, S. Vela, F. Viñes, C. Sousa, ACS Catal., 2025, 15, 14403-14413. DOI: 10.1021/acscatal.5c04191</pre> |
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| On the website, you can easily search for various MXene structures and retrieve essential information such as lattice parameters, widths, bandgap information, and even download the optimized CONTCAR file. |
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| Keep in mind that this is a smaller version of the full one used to train the MXgap models, just to make the web. The full official database can be found at |
| <a href="https://doi.org/10.5281/zenodo.14858915" target="_blank">https://doi.org/10.5281/zenodo.14858915</a>, and can be cited through the corresponding publication: |
| <a href="https://doi.org/10.1021/acscatal.5c04191" target="_blank"><em>ACS Catal.</em> 2025, <strong> 15</strong>, 14403-14413</a>. |
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| If you are curious about me or my work, you can check out my <a href="https://diegonti.github.io/" target="_blank">webpage</a> or you can contact <a href="mailto:diegonti.doc@gmail.com" target="_blank">me</a> for more information. |
| <br><br> - Diego Ontiveros |
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