Structures and stability of novel transition-metal<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mo>(</mml:mo><mml:mrow><mml:mi>M</mml:mi><mml:mspace width="0.16em"/><mml:mo>=</mml:mo><mml:mspace width="0.16em"/><mml:mi>Co</mml:mi><mml:mo>,</mml:mo><mml:mspace width="0.16em"/><mml:mi>Rh</mml:mi><mml:mo>,</mml:mo><mml:mspace width="0.16em"/><mml:mi>Co</mml:mi><mml:mspace width="0.16em"/><mml:mi mathvariant="normal">and</mml:mi><mml:mspace width="0.16em"/><mml:mi>Ir</mml:mi><mml:mo>)</mml:mo></mml:mrow></mml:math>borides
Bibliographic record
Abstract
Recent progress of high-pressure technology enables the synthesis of novel metal borides with diverse compositions and interesting properties. A precise characterization of these borides, however, is sometimes hindered by multiphase intergrowth and grain-size limitation in the synthesis process. Here, we theoretically explored new transition-metal borides $(M\phantom{\rule{0.16em}{0ex}}=\phantom{\rule{0.16em}{0ex}}\mathrm{Co}$, Rh, and Ir) using a global structure searching method and discovered a series of stable compounds in this family. The predicted phases display a rich variety of stoichiometries and distinct boron networks resulting from the electron-deficient environments. Significantly, we identified a new $\mathrm{Ir}{\mathrm{B}}_{1.25}$ structure as the long-sought structure of the first synthesized Ir-B compound. The simulated x-ray diffraction pattern of the proposed $\mathrm{Ir}{\mathrm{B}}_{1.25}$ structure matches well with the experiment, and the convex hull calculation establishes its thermodynamic stability. Results of the present paper should advance the understanding of transition-metal borides and stimulate experimental explorations of these new and promising 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 | 0.013 | 0.010 |
| Meta-epidemiology (narrow) | 0.006 | 0.011 |
| Meta-epidemiology (broad) | 0.003 | 0.009 |
| Bibliometrics | 0.003 | 0.007 |
| Science and technology studies | 0.007 | 0.012 |
| Scholarly communication | 0.008 | 0.008 |
| Open science | 0.011 | 0.009 |
| Research integrity | 0.009 | 0.009 |
| Insufficient payload (model declined to judge) | 0.134 | 0.007 |
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; both teacher heads agree on what is shown here.
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".