Density-functional description of alkalides: introducing the alkalide state
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Bibliographic record
Abstract
Alkalides are crystalline salts in which the anion is a negatively charged alkali metal. A systematic investigation of the electronic structure of thirteen alkalides, with known crystal structures, is conducted using density-functional theory. For each alkalide, a high-lying valence state is identified that is localised on the alkali anions and is consistent with the low band gap and strong reducing power characteristic of these materials. This 'alkalide state' is compared to a similar state in the related class of electride materials, where the alkali anions are replaced by crystal voids occupied by localised, interstitial electrons. Finally, a thermodynamic cycle is constructed to examine the energy differences between the alkalides and electrides, revealing that the alkali-metal anion significantly stabilises the crystal.
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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 | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
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