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
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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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.000 |
| Research integrity | 0.002 | 0.001 |
| Insufficient payload (model declined to judge) | 0.035 | 0.006 |
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".