Structural model and electronic structure of the icosahedral<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Al</mml:mi><mml:mo>−</mml:mo><mml:mi mathvariant="normal">Ga</mml:mi><mml:mo>−</mml:mo><mml:mi mathvariant="normal">Pd</mml:mi><mml:mo>−</mml:mo><mml:mi mathvariant="normal">Mn</mml:mi></mml:mrow></mml:math>quasicrystal
Why this work is in the frame
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Bibliographic record
Abstract
The structural model and the electronic structure of a newly discovered $i\text{\ensuremath{-}}\mathrm{Al}\ensuremath{-}\mathrm{Ga}\ensuremath{-}\mathrm{Pd}\ensuremath{-}\mathrm{Mn}$ icosahedral quasicrystal with composition ${\mathrm{Al}}_{67}{\mathrm{Ga}}_{4}{\mathrm{Pd}}_{21}{\mathrm{Mn}}_{8}$ were studied by density functional methods. Calculations are based on the Quandt-Elser periodic approximant model of $i\text{\ensuremath{-}}\mathrm{Al}\ensuremath{-}\mathrm{Pd}\ensuremath{-}\mathrm{Mn}$, which was fully relaxed. To determine which Al sites in the $i\text{\ensuremath{-}}\mathrm{Al}\ensuremath{-}\mathrm{Ga}\ensuremath{-}\mathrm{Pd}\ensuremath{-}\mathrm{Mn}$ are occupied by Ga, total energies were compared, showing that Ga substitutes two of the aluminum glue atoms, ${\mathrm{Al}}_{5}$ and ${\mathrm{Al}}_{6}$, but no Al atoms that are part of a Bergman cluster. Since only specific Al sites are substituted by Ga, $i\ensuremath{-}\mathrm{Al}\ensuremath{-}\mathrm{Ga}\ensuremath{-}\mathrm{Pd}\ensuremath{-}\mathrm{Mn}$ is predicted to be a true quaternary quasicrystal, structurally isomorphous with $i\ensuremath{-}\mathrm{Al}\ensuremath{-}\mathrm{Pd}\ensuremath{-}\mathrm{Mn}$. Calculation of the electronic density of states of $i\text{\ensuremath{-}}\mathrm{Al}\ensuremath{-}\mathrm{Ga}\ensuremath{-}\mathrm{Pd}\ensuremath{-}\mathrm{Mn}$ and its comparison to $i\text{\ensuremath{-}}\mathrm{Al}\ensuremath{-}\mathrm{Pd}\ensuremath{-}\mathrm{Mn}$ predicts that 4% $\mathrm{Al}\ensuremath{\rightarrow}\mathrm{Ga}$ substitution in the $i\text{\ensuremath{-}}\mathrm{Al}\ensuremath{-}\mathrm{Pd}\ensuremath{-}\mathrm{Mn}$ lattice should have negligible influence on the electronic properties of this quasicrystal.
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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 | 0.003 | 0.002 |
| Meta-epidemiology (narrow) | 0.002 | 0.004 |
| Meta-epidemiology (broad) | 0.001 | 0.004 |
| Bibliometrics | 0.001 | 0.002 |
| Science and technology studies | 0.004 | 0.004 |
| Scholarly communication | 0.003 | 0.004 |
| Open science | 0.005 | 0.005 |
| Research integrity | 0.003 | 0.004 |
| Insufficient payload (model declined to judge) | 0.080 | 0.002 |
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 it