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.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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 | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.007 | 0.001 |
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 source (direct Gemma or distilled Codex), 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".