{"id":"W2081888129","doi":"10.1142/s0217984914502133","title":"Structural determination and physical properties of 4d transitional metal diborides by first-principles calculations","year":2014,"lang":"en","type":"article","venue":"Modern Physics Letters B","topic":"MXene and MAX Phase Materials","field":"Materials Science","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Changchun Institute of Applied Chemistry; McMaster University","keywords":"Enthalpy; Materials science; Density functional theory; Ionic bonding; Metal; Boron; Shear modulus; Thermodynamics; Transition metal; Electronic structure; Covalent bond; Crystallography; Bulk modulus; Computational chemistry; Chemistry; Physics; Ion; Metallurgy; Composite material","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00009121693,0.000134629,0.0002181916,0.00002047861,0.0001616287,0.00007247898,0.00009523554,0.00002478974,0.00001433371],"category_scores_gemma":[0.00001277128,0.0001112645,0.00005278296,0.00003469655,0.0002001577,0.0003137618,0.00003623448,0.00003521526,0.000003571951],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001352975,"about_ca_system_score_gemma":0.00001028667,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00006211782,"about_ca_topic_score_gemma":0.000006120844,"domain_scores_codex":[0.9991664,0.0000579713,0.0001836881,0.0002178029,0.0002207284,0.0001534054],"domain_scores_gemma":[0.9996477,0.00003501476,0.00009265011,0.0001421822,0.00004349951,0.00003896563],"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":[0.00001731353,0.00003031233,0.00003357769,0.00006463676,0.000007180761,2.499412e-7,0.0008636217,0.003916134,0.9926317,0.001748608,0.00002810681,0.0006585031],"study_design_scores_gemma":[0.0002479299,0.0000210383,0.0003119249,0.00002049634,0.00003469855,0.000001843448,0.000007219437,0.1304111,0.8667467,0.002000269,0.00006088902,0.0001358789],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9685225,0.00001792855,0.03065819,0.0004583188,0.00008323271,0.0001164915,0.00009085035,0.00003190717,0.0000205551],"genre_scores_gemma":[0.9988257,8.195573e-7,0.0007070735,0.0001853676,0.0001979105,0.00002188161,0.00003616802,0.00001384035,0.00001122311],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.126495,"threshold_uncertainty_score":0.4537234,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02662003759192774,"score_gpt":0.2325658703325981,"score_spread":0.2059458327406703,"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."}}