Metal Deficiency Tailored by the 18-Electron Rule Stabilizes Metal-Based Inorganic Compounds
Bibliographic record
Abstract
The 18-electron (18-e – ) rule is typically restricted to predicting the stability of transition-metal-based complexes. Herein, we report the use of the 18-e – to predict the stability in a family of intermetallics MNiSn (M = V, Cr, Fe, and Co) crystallizing in the Co 1.75 Ge structure type. Site deficiencies at the M site obtained from single-crystal X-ray diffraction are understood as attaining a stable noble gas electronic configuration. The density functional theory -based structure calculation confirms that the deficient structure is more stable than the ideal occupation available at the crystal lattice. MnNiSn, which crystallizes in the half-Heusler crystal structure, depicts the role of covalent radii of the constituent elements in determining the crystal structure. Using X-ray absorption spectroscopy and X-ray photoelectron spectroscopy, the local structure of the above-mentioned compounds was also elucidated, supporting the role of deficiency tuned valence fluctuation to attain a 18-e – configuration that eventually leads to the formation of stable compounds.
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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 | 0.001 | 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 | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.007 | 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".