Stability and Semiconducting Behavior of Magnesium Polysulfides by Nonequivalent sp<sup>3</sup> Hybridizations
Bibliographic record
Abstract
The Mg/S battery has attracted enormous interest in recent years due to its high theoretical capacity, low cost, and high security. However, the understanding of many intermediate magnesium polysulfides in the Mg/S battery remains elusive. Combining extensive structural search and first-principles calculations, we investigate the phase stability, structural character, and electronic structure of magnesium polysulfides in a wide range from MgS to MgS 8 . The pyrite-type MgS 2 (space group: Pa 3̅) is predicted to be stable. Five magnesium polysulfides, MgS x ( x = 3, 4, 5, 6, and 8), are found to be metastable, with formation enthalpies slightly above the convex hull. S 2 dimer, “V”-like S 3, and highly distorted S x chains are found for the polysulfides with bond lengths close to or slightly longer than S 8 and bond angles similar to S 8 . A wide range of band gaps (0.77–2.82 eV) are revealed for the polysulfides due to the contribution of the nonequivalent sp 3 hybridization of the S atoms in S x 2– . Our results can help to further understand the electrochemical process in the Mg/S battery.
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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) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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 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".