[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"doc-detail-122678-en":3,"doc-seo-122678-105":30,"detail-sidebar-cat-0-en-105":95},{"code":4,"msg":5,"data":6},0,"success",{"doc_id":7,"user_id":8,"nickname":9,"user_avatar":10,"doc_module":4,"category_id":11,"category_name":12,"doc_title":13,"doc_description":14,"doc_content":15,"file_id":16,"file_url":17,"file_type":18,"file_size":19,"view_count":4,"is_deleted":4,"is_public":20,"is_downloadable":20,"audit_status":20,"page_count":21,"language":22,"language_code":23,"site_id":24,"html_lang":23,"table_of_contents":25,"faqs":26,"seo_title":27,"seo_description":14,"update_tm":28,"read_time":29},122678,549758146520,"Patrick","https://ap-avatar.wpscdn.com/avatar/80002397d8c0411e94?_k=1775819394049821470",8,"Research & Report","Machine learning guided discovery of superconducting calcium borocarbides","Machine learning guided discovery is applied to the Ca–B–C ternary system to search for energetically favorable calcium borocarbides under ambient pressure. The approach couples an ML screening method with first-principles calculations to identify new stable and metastable compounds and assess their superconducting properties. Three layered borocarbides—CaBC5 (stable), Ca2BC11 (metastable), and CaB3C3 (metastable)—are predicted to be phonon-mediated superconductors, with hexagonal CaB3C3 reaching the highest Tc of 26.05 K. The σ-bonding electronic bands near the Fermi level explain the strong electron-phonon coupling and support rapid high-Tc superconductor discovery.","Machine learning guided discovery of superconducting  \ncalcium borocarbides  \nChao Zhang,1 Hui Tang, 1 Chen Pan, 1 Hong Jiang 1 Huai-Jun Sun,2 Kai-Ming Ho,3 and Cai-Zhuang Wang3.4*  \n1 Department of Physics, Yantai University, Yantai 264005, China  \n2 Jiyang College of Zhejiang Agriculture and Forestry University, Zhuji, 311800, China  \n3 Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, United States  \n4 Ames National Laboratory, Ames, Iowa 50011, United States  \nPursuit of superconductivity in light-element systems at ambient pressure is of great experimental and theoretical interest. In this work, we combine a machine learning (ML) method with first-principles calculations to efficiently search for the energetically favorable ternary Ca-B-C compounds. Three new layered borocarbides (stable CaBC5 and metastable Ca2BC 11 and CaB3C3) are predicted to be phonon-mediated superconductors at ambient pressure. The hexagonal CaB3C3 possesses the highest Tc of 26.05 K among the three compounds. The σ-bonging bands around the Fermi level account for the large electron-phonon coupling (λ = 0.980) of hexagonal CaB3C3. The ML-guided approach opens up a way for greatly accelerating the discovery of new highTc superconductors.  \n1. Introduction  \nMigdal-Eliashberg phonon mediated theory for superconductivity suggests that light-element compounds would be promising candidates for superconductors with high transition temperature (Tc) . In contrast to heavyelement compounds in which the energy scale of phonons is usually much smaller than that of electrons, light-element materials tend to have highfrequency phonons (owing to their light atomic mass) and offer a unique playground for nontrivial interplay between the Coulomb correlations and electron-phonon interactions.[1, 2] Pressurized hydrides have been predicted and observed to have high Tc above 200 K, however, the high-Tc hydrides are synthesized and stabilized at high pressures (> 100 GPa). [3] For example, high-Tc superconductivity was established above 170 and 166 GPa for clathrate metal hydrides La-H and Y-H system,[4-6] and near 155 GPa for H3 S. [7] Since the requirement of very high pressures would hinder the practical applications, the pursuit of high-Tc superconductor that can persist in stable or metastable compounds at lower, and even ambient, pressure has generated a considerable recent intertest, yet remains an outstanding challenge. Boron and/or carbon compounds would be good candidates for high-Tc superconductor at ambient pressure. The well-known superconducting MgB2 possesses a Tc of 39 K,[8] due to strong coupling between σ-bonding electrons and B-B in-plane stretching vibrational phonons. [9-14] Superconductivity was also found in graphite intercalated compounds (GICs) , but the Tc are generally low (\u003C 2 K),[15] expect CaC6 which exhibits the highest Tc of 11.5 K in this class of materials. [16, 17] Isovalent with and structurally similar to MgB2 , hole-doped layered LixBC was suggested as a high-Tc superconductor. [18, 19] However, superconducting LixBC has not been observed in experiments due to doping caused strong lattice distortion and  \nconsiderable changes in electronic band structures. [20-23] It was thus proposed that substituting carbon atoms with boron atoms would introduce hole doping in LiBC while retain the stability of the lattice. First-principles calculations suggested that layered Li3B4C2 , Li2B3C, LiB 1.1C0.9 , and Li4B5C3 are superconductors with strong electron-phonon coupling. Moreover, alkaline earth metal intercalated layered compounds XBC (X = Mg, Ca, Sr, Ba) which adopt LiBC structure[24] and layered CaB3C3 which is structurally similar to CaC6 ,[25] were also predicted to be phonon-mediated superconductors.  \nApart from layered metal-intercalated borocarbide compounds, superconductivity was also found in carbon-boron clathrates. A carbon-boron clathrate SrB3C3 , which was successfully synthesized at a pressure of 5","cbCaibX4FHVTdLiq","https://ap.wps.com/l/cbCaibX4FHVTdLiq","pdf",1322363,1,16,"English","en",105,"# Introduction\n## Light-element superconductivity and ambient-pressure motivation\n## Boron/carbon compounds and related borocarbides\n# Computational details\n## Interactive first-principles and low-energy structure exploration","[{\"question\":\"What problem does this study address in superconductivity?\",\"answer\":\"It targets the challenge of finding high-Tc superconductors that remain stable or metastable at lower, even ambient, pressures. The work focuses on light-element systems where phonons can strongly influence superconductivity.\"},{\"question\":\"How does the study search for new calcium borocarbides?\",\"answer\":\"It combines a machine learning method with first-principles calculations to efficiently scan the Ca–B–C ternary space for energetically favorable compositions and low-energy structures.\"},{\"question\":\"Which predicted compound shows the highest superconducting transition temperature?\",\"answer\":\"Among CaBC5, Ca2BC11, and CaB3C3, hexagonal CaB3C3 has the highest Tc of 26.05 K and is predicted to be phonon-mediated.\"},{\"question\":\"What electronic and phonon features explain superconductivity in CaB3C3?\",\"answer\":\"The σ-bonding bands near the Fermi level drive a large electron-phonon coupling (λ = 0.980), and the superconductivity is attributed to phonon-mediated interactions.\"}]","Machine learning guided discovery of superconducting calcium borocarbides | PDF",1785812137,40,{"code":4,"msg":31,"data":32},"ok",{"site_id":24,"language":23,"slug":33,"title":13,"keywords":34,"description":14,"schema_data":35,"social_meta":90,"head_meta":92,"extra_data":94,"updated_unix":28},"machine-learning-guided-discovery-of-superconducting-calcium-borocarbides","",{"@graph":36,"@context":89},[37,54,68],{"@type":38,"itemListElement":39},"BreadcrumbList",[40,44,48,51],{"item":41,"name":42,"@type":43,"position":20},"https://docshare.wps.com","Home","ListItem",{"item":45,"name":46,"@type":43,"position":47},"https://docshare.wps.com/document/","Document",2,{"item":49,"name":12,"@type":43,"position":50},"https://docshare.wps.com/document/research-report/",3,{"item":52,"name":13,"@type":43,"position":53},"https://docshare.wps.com/document/machine-learning-guided-discovery-of-superconducting-calcium-borocarbides/122678/",4,{"url":52,"name":13,"@type":55,"author":56,"headline":13,"publisher":58,"fileFormat":61,"inLanguage":23,"description":14,"dateModified":62,"datePublished":62,"encodingFormat":61,"isAccessibleForFree":63,"interactionStatistic":64},"DigitalDocument",{"name":9,"@type":57},"Person",{"url":41,"name":59,"@type":60},"DocShare","Organization","application/pdf","2026-08-04",true,{"@type":65,"interactionType":66,"userInteractionCount":4},"InteractionCounter",{"@type":67},"ViewAction",{"@type":69,"mainEntity":70},"FAQPage",[71,77,81,85],{"name":72,"@type":73,"acceptedAnswer":74},"What problem does this study address in superconductivity?","Question",{"text":75,"@type":76},"It targets the challenge of finding high-Tc superconductors that remain stable or metastable at lower, even ambient, pressures. The work focuses on light-element systems where phonons can strongly influence superconductivity.","Answer",{"name":78,"@type":73,"acceptedAnswer":79},"How does the study search for new calcium borocarbides?",{"text":80,"@type":76},"It combines a machine learning method with first-principles calculations to efficiently scan the Ca–B–C ternary space for energetically favorable compositions and low-energy structures.",{"name":82,"@type":73,"acceptedAnswer":83},"Which predicted compound shows the highest superconducting transition temperature?",{"text":84,"@type":76},"Among CaBC5, Ca2BC11, and CaB3C3, hexagonal CaB3C3 has the highest Tc of 26.05 K and is predicted to be phonon-mediated.",{"name":86,"@type":73,"acceptedAnswer":87},"What electronic and phonon features explain superconductivity in CaB3C3?",{"text":88,"@type":76},"The σ-bonding bands near the Fermi level drive a large electron-phonon coupling (λ = 0.980), and the superconductivity is attributed to phonon-mediated interactions.","https://schema.org",{"og:url":52,"og:type":91,"og:title":13,"og:site_name":59,"og:description":14},"article",{"robots":93,"canonical":52},"index,follow",{"doc_id":7,"site_id":24},{"code":4,"msg":5,"data":96},[97,101,105,109,114,119,123,126,131,134,138],{"id":20,"doc_module":4,"doc_module_name":46,"category_name":98,"show_sort_weight":99,"slug":100},"Story & Novel",90,"story-novel",{"id":47,"doc_module":4,"doc_module_name":46,"category_name":102,"show_sort_weight":103,"slug":104},"Literature",80,"literature",{"id":53,"doc_module":4,"doc_module_name":46,"category_name":106,"show_sort_weight":107,"slug":108},"Exam",70,"exam",{"id":110,"doc_module":4,"doc_module_name":46,"category_name":111,"show_sort_weight":112,"slug":113},5,"Comic",60,"comic",{"id":115,"doc_module":4,"doc_module_name":46,"category_name":116,"show_sort_weight":117,"slug":118},6,"Technology",50,"technology",{"id":120,"doc_module":4,"doc_module_name":46,"category_name":121,"show_sort_weight":29,"slug":122},7,"Healthcare","healthcare",{"id":11,"doc_module":4,"doc_module_name":46,"category_name":12,"show_sort_weight":124,"slug":125},30,"research-report",{"id":127,"doc_module":4,"doc_module_name":46,"category_name":128,"show_sort_weight":129,"slug":130},9,"Religion & Spirituality",20,"religion-spirituality",{"id":129,"doc_module":4,"doc_module_name":46,"category_name":132,"show_sort_weight":129,"slug":133},"World Cup","world-cup",{"id":135,"doc_module":4,"doc_module_name":46,"category_name":136,"show_sort_weight":135,"slug":137},10,"Lifestyle","lifestyle",{"id":139,"doc_module":4,"doc_module_name":46,"category_name":140,"show_sort_weight":110,"slug":141},19,"General","general"]