Path to high-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>T</mml:mi><mml:mi mathvariant="normal">c</mml:mi></mml:msub></mml:math> superconductivity via Rb substitution of guest metal atoms in the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>Sr</mml:mi><mml:msub><mml:mi mathvariant="normal">B</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">C</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math> clathrate
Bibliographic record
Abstract
Recently, a host-guest clathrate $\mathrm{Sr}{\mathrm{B}}_{3}{\mathrm{C}}_{3}$ with $s{p}^{3}$-bonded boron-carbon framework was synthesized at $\ensuremath{\sim}50\phantom{\rule{0.16em}{0ex}}\mathrm{GPa}$. Based on electron count, the structure is understood as guest ${\mathrm{Sr}}^{2+}$ cations intercalated in the ${({\mathrm{B}}_{3}{\mathrm{C}}_{3})}^{3\ensuremath{-}}$ framework. Previous calculations suggest that $\mathrm{Sr}{\mathrm{B}}_{3}{\mathrm{C}}_{3}$ is a hole conductor with an estimated superconducting critical temperature $({T}_{\mathrm{c}})$ of 42 K at ambient pressure. If atoms with similar radius, such as Rb, can substitute ${\mathrm{Sr}}^{2+}$ in the lattice, the electronic as well as superconductivity properties of this material will be modified significantly. Here, we perform extensive simulations on the stability and physical properties of the Rb-Sr-${\mathrm{B}}_{3}{\mathrm{C}}_{3}$ system using first-principles density functional calculation in combination with cluster expansion and the calypso structure prediction method. We predict a phonon-mediated superconductor ${\mathrm{Rb}}_{0.5}{\mathrm{Sr}}_{0.5}{\mathrm{B}}_{3}{\mathrm{C}}_{3}$ with a remarkably high ${T}_{\mathrm{c}}$ of 75 K at ambient pressure, which is a significant improvement from the estimated value (42 K) in $\mathrm{Sr}{\mathrm{B}}_{3}{\mathrm{C}}_{3}$. The current results suggest that substitution of alkali atoms in synthesized clathrate $\mathrm{Sr}{\mathrm{B}}_{3}{\mathrm{C}}_{3}$ is a viable route toward high-${T}_{\mathrm{c}}$ compounds.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.003 | 0.003 |
| Open science | 0.002 | 0.003 |
| Research integrity | 0.001 | 0.003 |
| Insufficient payload (model declined to judge) | 0.558 | 0.401 |
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".