{"id":"W2034651404","doi":"10.1002/jcc.20950","title":"Unusual Sb–Sb bonding in high temperature thermoelectric materials","year":2008,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Thermoelectric Materials and Devices","field":"Materials Science","cited_by":46,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"","keywords":"Antimonide; Antimony; Antibonding molecular orbital; Thermoelectric materials; Crystallography; Bismuth; Band gap; Valence band; Materials science; Valence (chemistry); Tetrahedrite; Fermi level; Thermoelectric effect; Chalcogen; Conduction band; Atom (system on chip); Chemistry; Atomic orbital; Metallurgy; Optoelectronics; Physics; Thermodynamics","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003977441,0.0001721722,0.0003896444,0.00009154194,0.0001082367,0.00006073127,0.0002682999,0.0001086894,0.0008679146],"category_scores_gemma":[0.00008627367,0.0001425253,0.00005974563,0.0002739721,0.00005718077,0.0002712083,0.00003275146,0.0001759252,0.00001721634],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001085076,"about_ca_system_score_gemma":0.000236096,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000007954445,"about_ca_topic_score_gemma":2.402498e-7,"domain_scores_codex":[0.9983456,0.00006558067,0.0006977413,0.0001733401,0.0004624745,0.0002552911],"domain_scores_gemma":[0.998882,0.0001533767,0.0005725083,0.00008924876,0.0002194834,0.00008339986],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001486016,0.00006759157,0.0001182378,0.00004286144,0.000009710974,0.0001597042,0.00008370599,0.005593607,0.9932548,0.0002125262,0.0002093845,0.00009927346],"study_design_scores_gemma":[0.0007468713,0.00005648796,0.003506636,0.00006061483,0.000007866902,0.0009422606,0.0000224121,0.00001609184,0.9822837,0.01200823,0.0001848146,0.0001640797],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9987496,0.0003342186,0.00008858626,0.0001387822,0.0002951572,0.00005286674,0.00001719875,0.00001943245,0.0003041362],"genre_scores_gemma":[0.9971044,0.00003261769,0.001910993,0.0001015028,0.0005792666,0.000002771532,0.0000123086,0.0000186593,0.0002374941],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0117957,"threshold_uncertainty_score":0.9503056,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007679985630334396,"score_gpt":0.2336936283904723,"score_spread":0.2260136427601379,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}