{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["28(8)"],"submitter":["Hamidi K"],"pubmed_abstract":["Research into the superconducting characteristics of materials has intrigued scientists for an extended period. This study examines the superconductivity of 3D metallic Haeckelite compounds (XY), characterized by square-octagonal structures and P42/mnm symmetry group. Utilizing first-principles calculations, we have performed a thorough examination of the dynamic stability, electronic structures, and electron-phonon coupling (EPC) in Haeckelite structures containing elements X=B,Be,Ni,Pd,Pt,Cu and Y=C,O,Se,S,Si,Te . Our analysis indicates that 14 compounds demonstrate both mechanical and dynamic stability with superconducting transition temperatures ( Tc ) ranging from ∼0.1K to 15.7K . Among these, BeC and BC exhibit the highest Tc of 11.3K and 15.7K , respectively, with corresponding superconducting gaps of 1.8meV and 2.4meV . This study clarifies the relationships between electronic structures, phonon characteristics, and superconductivity in Haeckelite compounds through the application of Eliashberg equations."],"journal":["iScience"],"pagination":["113219"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12355083"],"repository":["biostudies-literature"],"pubmed_title":["Prediction of superconductivity in Haeckelite compounds using first-principles calculations."],"pmcid":["PMC12355083"],"pubmed_authors":["Hamidi K","Maezono R","Hongo K","Khazaei M","Keivanloo M","Mohammadizadeh MR","Ohno K","Raebiger H","Sandoghchi M"],"additional_accession":[]},"is_claimable":false,"name":"Prediction of superconductivity in Haeckelite compounds using first-principles calculations.","description":"Research into the superconducting characteristics of materials has intrigued scientists for an extended period. This study examines the superconductivity of 3D metallic Haeckelite compounds (XY), characterized by square-octagonal structures and P42/mnm symmetry group. Utilizing first-principles calculations, we have performed a thorough examination of the dynamic stability, electronic structures, and electron-phonon coupling (EPC) in Haeckelite structures containing elements X=B,Be,Ni,Pd,Pt,Cu and Y=C,O,Se,S,Si,Te . Our analysis indicates that 14 compounds demonstrate both mechanical and dynamic stability with superconducting transition temperatures ( Tc ) ranging from ∼0.1K to 15.7K . Among these, BeC and BC exhibit the highest Tc of 11.3K and 15.7K , respectively, with corresponding superconducting gaps of 1.8meV and 2.4meV . This study clarifies the relationships between electronic structures, phonon characteristics, and superconductivity in Haeckelite compounds through the application of Eliashberg equations.","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Aug","modification":"2026-04-13T07:12:43.431Z","creation":"2026-04-07T13:24:35.413Z"},"accession":"S-EPMC12355083","cross_references":{"pubmed":["40822355"],"doi":["10.1016/j.isci.2025.113219"]}}