biostudies-literatureUnknown28(8)Hamidi KResearch 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.iScience113219https://www.ebi.ac.uk/biostudies/studies/S-EPMC12355083biostudies-literaturePrediction of superconductivity in Haeckelite compounds using first-principles calculations.PMC12355083Hamidi KMaezono RHongo KKhazaei MKeivanloo MMohammadizadeh MROhno KRaebiger HSandoghchi MfalsePrediction of superconductivity in Haeckelite compounds using first-principles calculations.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.2025-01-01T00:00:00Z2025 Aug2026-04-13T07:12:43.431Z2026-04-07T13:24:35.413ZS-EPMC123550834082235510.1016/j.isci.2025.113219