{"id":"W4401057070","doi":"10.1007/s11224-024-02362-w","title":"The DFT study of the structural, hydrogen, electronic, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, &amp; Ni) perovskites for H2 storage applications","year":2024,"lang":"en","type":"article","venue":"Structural Chemistry","topic":"Heusler alloys: electronic and magnetic properties","field":"Materials Science","cited_by":25,"is_retracted":false,"has_abstract":false,"ca_institutions":"Polytechnique Montréal","funders":"","keywords":"Chemistry; Hydrogen storage; Hydrogen; Thermal; Crystallography; Thermodynamics; Organic chemistry","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":[0.0002694636,0.0002438653,0.000282216,0.00001303928,0.0004407851,0.0001254048,0.0006176858,0.00009603978,0.0001229072],"category_scores_gemma":[0.0001023699,0.0001217208,0.00009614203,0.0001294169,0.0005779853,0.00008876861,0.000250521,0.0002550289,0.000002316387],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006821829,"about_ca_system_score_gemma":0.0002767207,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00007526615,"about_ca_topic_score_gemma":0.00005451104,"domain_scores_codex":[0.9982969,0.00005170185,0.0004327503,0.0004131338,0.0003262443,0.0004793289],"domain_scores_gemma":[0.9990278,0.0001093745,0.0001146132,0.0005570952,0.0001259967,0.00006505213],"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":[0.00005958809,0.00001315034,0.00002457322,0.0002770117,0.00005498528,1.69328e-7,0.0004861901,0.00002632202,0.9969019,0.00100671,0.00005708824,0.001092269],"study_design_scores_gemma":[0.0003003896,0.0001549141,0.0001317942,0.00004276093,0.0001209015,0.00002986323,0.0007168493,0.0007501773,0.9941684,0.002430381,0.0009556705,0.0001978991],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9910423,0.007372194,0.00002268888,0.0003337936,0.00009537885,0.0009258471,0.00003814428,0.00005232748,0.0001173608],"genre_scores_gemma":[0.9987003,0.00006419405,0.00008136793,0.00001434651,0.00009572566,0.0002364858,0.000004200264,0.00002725492,0.0007761238],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007658036,"threshold_uncertainty_score":0.4963628,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01071802257521064,"score_gpt":0.2373080360589619,"score_spread":0.2265900134837512,"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."}}