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Record W2034651404 · doi:10.1002/jcc.20950

Unusual Sb–Sb bonding in high temperature thermoelectric materials

2008· article· en· W2034651404 on OpenAlex

Why this work is in the frame

A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.

affAt least one author lists a Canadian institution in the pinned OpenAlex snapshot.

Bibliographic record

VenueJournal of Computational Chemistry · 2008
Typearticle
Languageen
FieldMaterials Science
TopicAdvanced Thermoelectric Materials and Devices
Canadian institutionsUniversity of Waterloo
Fundersnot available
KeywordsAntimonideAntimonyAntibonding molecular orbitalThermoelectric materialsCrystallographyBismuthBand gapValence bandMaterials scienceValence (chemistry)TetrahedriteFermi levelThermoelectric effectChalcogenConduction bandAtom (system on chip)ChemistryAtomic orbitalMetallurgyOptoelectronicsPhysicsThermodynamics

Abstract

fetched live from OpenAlex

The emerging families of advanced thermoelectrics are dominated by antimonides and tellurides. Because the structures of the tellurides are mostly composed of NaCl-related motifs, they do not contain any Te-Te bonds, and all of the antimonide structures exhibit Sb-Sb bonds of various lengths. Taking all Sb-Sb distances shorter than 3.2 A into account, the Sb atom substructures are Sb(2) (4-) pairs in beta-Zn(4)Sb(3), linear Sb(3) (7-) units in Yb(14)MnSb(11), planar Sb(4) (4-) rectangles in the skutterudites, for example, LaFe(3)CoSb(12), and Sb(8) cubes interconnected via short Sb-Sb bonds to a three-dimensional network in Mo(3)Sb(5)Te(2). These interactions have a significant impact on the band gap size as well as on the effective mass around the Fermi level, for the bottom of the conduction band is in all cases predominated by antibonding Sb-Sb interactions, and-in some cases-the top of the valence band by bonding Sb-Sb interactions.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

Full frame distilled prediction

Teacher imitation

Not 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.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: Bench or experimental
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.012
Threshold uncertainty score0.950

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0000.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0000.000
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0000.000
Research integrity0.0000.000
Insufficient payload (model declined to judge)0.0010.000

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.

Opus teacher head0.008
GPT teacher head0.234
Teacher spread0.226 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it