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Record W4296014258 · doi:10.1107/s2053229622009020

The centre cannot hold

2022· article· en· W4296014258 on OpenAlexaff
Arthur Mar

Bibliographic record

VenueActa Crystallographica Section C Structural Chemistry · 2022
Typearticle
Languageen
FieldMaterials Science
TopicElectronic and Structural Properties of Oxides
Canadian institutionsUniversity of Alberta
Fundersnot available
KeywordsComputer science

Abstract

fetched live from OpenAlex

An enduring paradigm in solid-state chemistry is that the structures of many ionic solids can be built up by placing cations within the interstitial sites of a stacked arrangement of close-packed anions. Filling half the tetrahedral sites results in structures containing corner-shared tetrahedra as found in diamond: a zincblende (or sphalerite) family based on cubic closest packing and a wurtzite family based on hexagonal closest packing The names, taken from the polymorphs of ZnS, draw attention to the fact that most of these compounds are sulfides or selenides. When several types of metal cations are introduced, the possibilities for how they can be distributed become immense, depending on the occurrence of order or disorder. Determining the correct site distribution is essential for understanding the relation of structure to physical properties. These compounds are typically semiconducting and have attracted enormous attention over the years as attractive candidates for materials applications. Among these 'diamondlike semiconductors,' Cu(In,Ga)S 2 is already well established in thin-film solar cell technology (Ramanujam & Singh, 2017) and Cu 2 ZnSnS 4 is a promising lead-free alternative to halide perovskite solar cells New classes of thermoelectric materials based on similar compounds are being investigated In a related application that takes advantage of the ability to control band gaps, nonlinear optical (NLO) materials based on these diamond-like semiconductors can convert coherent light to other desired wavelengths, as in the operation of a laser Existing NLO materials made of oxides that function in the UV-visible region are well developed, but NLO materials made of sulfides or selenides would have smaller band gaps, making them suitable for the IR region. An IR NLO laser could then be used for medical treatment or nighttime illumination. As an essential criterion for a compound to exhibit NLO behaviour, its structure should be noncentrosymmetric.

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.

How this classification was reachedexpand

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 categoriesScience and technology studies, Insufficient payload (model declined to judge)
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: none
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.762
Threshold uncertainty score0.999

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 studies0.0030.000
Scholarly communication0.0000.000
Open science0.0010.000
Research integrity0.0000.001
Insufficient payload (model declined to judge)0.0030.000

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 head0.006
GPT teacher head0.199
Teacher spread0.193 · 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

Classification

machine, unvalidated

Machine predicted; a candidate call from one teacher head, not a consensus.

Study designBench or experimental
Domainnot available
GenreEmpirical

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".

Quick stats

Citations0
Published2022
Admission routes1
Has abstractyes

Explore more

Same venueActa Crystallographica Section C Structural ChemistrySame topicElectronic and Structural Properties of OxidesFrench-language works237,207