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 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 | 0.008 | 0.003 |
| Meta-epidemiology (narrow) | 0.003 | 0.006 |
| Meta-epidemiology (broad) | 0.002 | 0.008 |
| Bibliometrics | 0.001 | 0.005 |
| Science and technology studies | 0.005 | 0.005 |
| Scholarly communication | 0.003 | 0.006 |
| Open science | 0.007 | 0.007 |
| Research integrity | 0.003 | 0.007 |
| Insufficient payload (model declined to judge) | 0.315 | 0.009 |
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".