Electronic structure and vibrational properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>Ba</mml:mi><mml:mn>8</mml:mn></mml:msub><mml:msub><mml:mi>Si</mml:mi><mml:mn>46</mml:mn></mml:msub><mml:mo>,</mml:mo><mml:msub><mml:mi>Ba</mml:mi><mml:mn>8</mml:mn></mml:msub><mml:msub><mml:mi>Ag</mml:mi><mml:mi>n</mml:mi></mml:msub><mml:msub><mml:mi>Si</mml:mi><mml:mrow><mml:mn>46</mml:mn><mml:mo>−</mml:mo><mml:mi>n</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>, and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>Ba</mml:mi><mml:mn>8</mml:mn></mml:msub><mml:msub><mml:mi>Au</mml:mi><mml:mi>n</mml:mi></mml:msub><mml:msub><mml:mi>Si</mml:mi><mml:mrow><mml:mn>46</mml:mn><mml:mo>−</mml:mo><mml:mi>n</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>
Bibliographic record
Abstract
The electronic and vibrational structures of ${\mathrm{Ba}}_{8}{\mathrm{Si}}_{46}$ and ${\mathrm{Ba}}_{8}{\mathrm{M}}_{n}{\mathrm{Si}}_{46\ensuremath{-}n}$, where some of the framework Si were replaced by metal ($M=\mathrm{Ag}$ or Au) have been studied. Theoretical calculations show that the nature of chemical bonding of the substituted clathrates and their vibrational properties are fundamentally different from ${\mathrm{Ba}}_{8}{\mathrm{Si}}_{46}$. Low-frequency vibrations associated with the motions of Ba in the large cages and the framework metals have been identified from their Raman spectra. A surprisingly large contribution of the low-frequency modes, particularly those which arise from the Ba vibrations in the large cages, to the electron-phonon coupling parameter in ${\mathrm{Ba}}_{8}{\mathrm{Si}}_{46}$ was found.
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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 | 0.013 |
| Meta-epidemiology (narrow) | 0.008 | 0.016 |
| Meta-epidemiology (broad) | 0.003 | 0.014 |
| Bibliometrics | 0.005 | 0.011 |
| Science and technology studies | 0.013 | 0.015 |
| Scholarly communication | 0.012 | 0.012 |
| Open science | 0.018 | 0.015 |
| Research integrity | 0.016 | 0.013 |
| Insufficient payload (model declined to judge) | 0.851 | 0.012 |
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".