Unraveling Stable Vanadium Tetraboride and Triboride by First-Principles Computations
Bibliographic record
Abstract
Transition metal polyborides (e.g., tetraborides or triborides) with intriguing boron configurations offer a unique combination of excellent mechanical, superconducting, optical, and thermoelectric properties. Unraveling the specific structures of polyborides is critical to understanding their underlying physical and electronic properties. Here, we perform first-principles calculations to focus on the predictions of geometrical structures, relative stabilities, and mechanical and electronic properties of vanadium tetraboride (VB 4 ) and triboride (VB 3 ). VB 4 prefers to take Cmcm symmetry with a planar boron isosceles trapezoid, differing from earlier graphene-like or rhomboid boron arrangements in tetraborides. Upon compression, another new Amm 2-type structure is energetically favorable above 12.0 GPa and can be stabilized up to 50 GPa. Both structures are qualified into incompressible and hard materials, comparable to previous reported tetraborides. Predicted C 2/ m -type VB 3 possesses intriguing puckered boron bilayers and graphene-like boron sheet and shows excellent mechanical properties. Analysis of electronic structure, electron density distributions, and Mulliken overlap population demonstrated the significant contributions of special planar isosceles trapezoid boron units to the great stability and excellent mechanical property for VB 4 . Furthermore, the universal trend of structural features and mechanical behaviors was analyzed for the available 3d transition metal tetraborides.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 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 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".