The Stability and Electronic Structure of Anti-MXenes
Bibliographic record
Abstract
Anti-MXenes are a new class of 2D materials with the formula M n X n +1, and they have recently been attracting attention. The successful synthesis of Mo 5 N 6 and the identification of its atomic arrangements (labeled as α and γ), along with the resolved structure of TiC 2, raise an important question: What are the possible atomic structures of M n X n +1 layers across different transition metals M and values of n? In this work, we identify a new structural prototype, denoted as β, through a combination of density functional theory (DFT) calculations and evolutionary optimization. By systematically exploring the stable polymorphs of 32 anti-MXenes structures with the formula M n X n +1 (M = Ti, V, Cr, Mn, Nb, Mo, Ta, and W; n = 2, 3, 4, 5), we find that the β structure is more favorable in thinner compositions ( n = 2) and tends to appear at the outermost layers of thicker structures ( n = 5), leading to hybrid structures that are mixtures of α/γ and β configurations. We identify a range of nontrivial electronic states in these materials: semimetals, flat bands, a semiconductor, and materials with high electronic density at the Fermi level. Further analysis of M 2 X 3 β structures using supercell models reveals that Mo 2 X 3 relaxes into a different lower-energy configuration. Our findings unveil the rich and complex structural and electronic landscape of anti-MXenes, which warrants further exploration of this class of materials.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".