{"id":"https://openalex.org/W7207573891","doi":"https://doi.org/10.48550/arxiv.2609.02001","title":"Resolving the structural stability of the hydrogen storage borohydride NaCa(BH4)3 via data-driven screening and first-principles lattice dynamics","display_name":"Resolving the structural stability of the hydrogen storage borohydride NaCa(BH4)3 via data-driven screening and first-principles lattice dynamics","publication_year":2026,"publication_date":"2026-09-02","ids":{"openalex":"https://openalex.org/W7207573891","doi":"https://doi.org/10.48550/arxiv.2609.02001"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2609.02001","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.02001","pdf_url":"https://arxiv.org/pdf/2609.02001","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2609.02001","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5086699757","display_name":"S O Ismail","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I130769515","display_name":"Pennsylvania State University","ror":"https://ror.org/04p491231","country_code":"US","type":"education","lineage":["https://openalex.org/I130769515"]},{"id":"https://openalex.org/I80693520","display_name":"American University in Cairo","ror":"https://ror.org/0176yqn58","country_code":"EG","type":"education","lineage":["https://openalex.org/I80693520"]}],"countries":["EG","US"],"is_corresponding":false,"raw_author_name":"Ismail, Sanaa","raw_affiliation_strings":["Department of Chemistry , School of Sciences and Engineering , The American University in Cairo , AUC Avenue , P.O. Box 74 , New Cairo 11835 , Egypt","Department of Materials Science and Engineering , The Pennsylvania State University , University Park , PA 16802 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry , School of Sciences and Engineering , The American University in Cairo , AUC Avenue , P.O. Box 74 , New Cairo 11835 , Egypt","institution_ids":["https://openalex.org/I80693520"]},{"raw_affiliation_string":"Department of Materials Science and Engineering , The Pennsylvania State University , University Park , PA 16802 , USA","institution_ids":["https://openalex.org/I130769515"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010624784","display_name":"Ricardo Amaral","orcid":"https://orcid.org/0000-0003-1070-9964","observed_orcids":["https://orcid.org/0000-0003-1070-9964"]},"institutions":[{"id":"https://openalex.org/I130769515","display_name":"Pennsylvania State University","ror":"https://ror.org/04p491231","country_code":"US","type":"education","lineage":["https://openalex.org/I130769515"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Amaral, Ricardo","raw_affiliation_strings":["Department of Energy and Mineral Engineering , Pennsylvania State University , University Park , 16802 , PA , United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Energy and Mineral Engineering , Pennsylvania State University , University Park , 16802 , PA , United States","institution_ids":["https://openalex.org/I130769515"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5136736087","display_name":"Attia A. Gadallah","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Gadallah, Attia A.","raw_affiliation_strings":["316 South Allen Street , State College , 16801 , PA , United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"316 South Allen Street , State College , 16801 , PA , United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069053279","display_name":"Hassan Mohamed El-Said Azzazy","orcid":"https://orcid.org/0000-0003-2047-4222","observed_orcids":["https://orcid.org/0000-0003-2047-4222"]},"institutions":[{"id":"https://openalex.org/I130769515","display_name":"Pennsylvania State University","ror":"https://ror.org/04p491231","country_code":"US","type":"education","lineage":["https://openalex.org/I130769515"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Azzazy, Hassan Mohamed El-Said","raw_affiliation_strings":["Department of Materials Science and Engineering , The Pennsylvania State University , University Park , PA 16802 , USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Materials Science and Engineering , The Pennsylvania State University , University Park , PA 16802 , USA","institution_ids":["https://openalex.org/I130769515"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100462392","display_name":"Zi\u2010Kui Liu","orcid":"https://orcid.org/0000-0003-3346-3696","observed_orcids":["https://orcid.org/0000-0003-3346-3696"]},"institutions":[{"id":"https://openalex.org/I80693520","display_name":"American University in Cairo","ror":"https://ror.org/0176yqn58","country_code":"EG","type":"education","lineage":["https://openalex.org/I80693520"]}],"countries":["EG"],"is_corresponding":false,"raw_author_name":"Liu, Zi-Kui","raw_affiliation_strings":["Department of Chemistry , School of Sciences and Engineering , The American University in Cairo , AUC Avenue , P.O. Box 74 , New Cairo 11835 , Egypt"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry , School of Sciences and Engineering , The American University in Cairo , AUC Avenue , P.O. Box 74 , New Cairo 11835 , Egypt","institution_ids":["https://openalex.org/I80693520"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10811","display_name":"Hydrogen Storage and Materials","score":0.9955999851226807,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10811","display_name":"Hydrogen Storage and Materials","score":0.9955999851226807,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.0026000000070780516,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10806","display_name":"Energetic Materials and Combustion","score":0.00019999999494757503,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/crystal-structure-prediction","display_name":"crystal structure prediction","score":0.7929999828338623},{"id":"https://openalex.org/keywords/phonon-stability","display_name":"phonon stability","score":0.7519999742507935},{"id":"https://openalex.org/keywords/lattice-dynamics","display_name":"lattice dynamics","score":0.6940000057220459},{"id":"https://openalex.org/keywords/perovskite-distortion","display_name":"perovskite distortion","score":0.7979999780654907},{"id":"https://openalex.org/keywords/elastic-tensor","display_name":"elastic tensor","score":0.6700000166893005},{"id":"https://openalex.org/keywords/simulated-diffraction-patterns","display_name":"simulated diffraction patterns","score":0.7799999713897705},{"id":"https://openalex.org/keywords/machine-learning-interatomic-potentials","display_name":"machine learning interatomic potentials","score":0.7739999890327454},{"id":"https://openalex.org/keywords/cation-ordering","display_name":"cation ordering","score":0.5559999942779541}],"concepts":[{"id":"https://openalex.org/C37243968","wikidata":"https://www.wikidata.org/wiki/Q648961","display_name":"Orthorhombic crystal system","level":3,"score":0.8259999752044678},{"id":"https://openalex.org/C136498428","wikidata":"https://www.wikidata.org/wiki/Q747894","display_name":"Supercell","level":3,"score":0.8202000260353088},{"id":"https://openalex.org/C155011858","wikidata":"https://www.wikidata.org/wiki/Q3036449","display_name":"Perovskite (structure)","level":2,"score":0.6901000142097473},{"id":"https://openalex.org/C61276311","wikidata":"https://www.wikidata.org/wiki/Q624543","display_name":"Monoclinic crystal system","level":3,"score":0.6848000288009644},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.5023000240325928},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.5002999901771545},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4702000021934509},{"id":"https://openalex.org/C2781204021","wikidata":"https://www.wikidata.org/wiki/Q6497091","display_name":"Lattice (music)","level":2,"score":0.4652999937534332},{"id":"https://openalex.org/C69523127","wikidata":"https://www.wikidata.org/wiki/Q4480008","display_name":"Ground state","level":2,"score":0.4433000087738037},{"id":"https://openalex.org/C24169881","wikidata":"https://www.wikidata.org/wiki/Q186608","display_name":"Phonon","level":2,"score":0.4018000066280365},{"id":"https://openalex.org/C207114421","wikidata":"https://www.wikidata.org/wiki/Q133900","display_name":"Diffraction","level":2,"score":0.39910000562667847},{"id":"https://openalex.org/C176932811","wikidata":"https://www.wikidata.org/wiki/Q899033","display_name":"Space group","level":4,"score":0.39570000767707825},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.38580000400543213},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3564999997615814},{"id":"https://openalex.org/C84947059","wikidata":"https://www.wikidata.org/wiki/Q5191417","display_name":"Crystal structure prediction","level":3,"score":0.35359999537467957},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.352400004863739},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.35019999742507935},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.3465999960899353},{"id":"https://openalex.org/C3288061","wikidata":"https://www.wikidata.org/wiki/Q161064","display_name":"Enthalpy","level":2,"score":0.3447999954223633},{"id":"https://openalex.org/C109496249","wikidata":"https://www.wikidata.org/wiki/Q657009","display_name":"Wave vector","level":2,"score":0.3294999897480011},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3248000144958496},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.29789999127388},{"id":"https://openalex.org/C151342819","wikidata":"https://www.wikidata.org/wiki/Q62542","display_name":"Phase space","level":2,"score":0.29670000076293945},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.29319998621940613},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.2712000012397766},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.2694000005722046},{"id":"https://openalex.org/C512968161","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen","level":2,"score":0.2685999870300293},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.2605000138282776},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.25940001010894775},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.2563000023365021},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.25600001215934753}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2609.02001","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.02001","pdf_url":"https://arxiv.org/pdf/2609.02001","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2609.02001","doi":"https://doi.org/10.48550/arxiv.2609.02001","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2609.02001","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2609.02001","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.02001","pdf_url":"https://arxiv.org/pdf/2609.02001","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7207573891.pdf","grobid_xml":"https://content.openalex.org/works/W7207573891.grobid-xml"},"referenced_works_count":7,"referenced_works":["https://openalex.org/W2111349554","https://openalex.org/W2557417232","https://openalex.org/W2886753422","https://openalex.org/W4225793545","https://openalex.org/W4283021369","https://openalex.org/W4416191329","https://openalex.org/W7162118593"],"related_works":["https://openalex.org/W7171352083","https://openalex.org/W2074029770","https://openalex.org/W2038254521","https://openalex.org/W2057059271","https://openalex.org/W2095600772","https://openalex.org/W1972006169","https://openalex.org/W2003923817","https://openalex.org/W1966759952","https://openalex.org/W2090062869","https://openalex.org/W2147066164"],"abstract_inverted_index":{"Equimolar":[0],"NaCa(BH$_4$)$_3$":[1],"offers":[2],"a":[3,11,72,84,122,136,140,223],"theoretical":[4],"hydrogen":[5],"capacity":[6],"of":[7,19,107,143,184],"11.24":[8],"wt.%":[9],"and":[10,21,29,79,99,125,175,202,237],"decomposition":[12],"enthalpy":[13],"expected":[14],"to":[15,116,172,217,230],"fall":[16],"between":[17],"those":[18],"NaBH$_4$":[20],"Ca(BH$_4$)$_2$,":[22],"but":[23],"it":[24,38,171],"has":[25,33],"never":[26],"been":[27,34,42],"prepared":[28],"no":[30,192],"crystal":[31],"structure":[32,77,133],"reported.":[35],"Predictions":[36],"for":[37,226],"have":[39],"so":[40],"far":[41],"built":[43],"within":[44],"the":[45,104,150,159,181,198,211,227,238,245,256],"perovskite":[46,74,213,235],"family":[47],"that":[48,54,251],"its":[49,176,185,203],"heavier":[50],"homologues":[51],"adopt.":[52],"Here":[53],"assumption":[55],"is":[56,134,139,180,207,215],"removed.":[57],"Six":[58],"candidate":[59,214],"frameworks":[60],"were":[61,93],"assembled":[62],"from":[63,75,127],"three":[64],"independent":[65],"sources":[66],"---":[67,98],"experimentally":[68],"determined":[69],"ABX$_3$":[70],"borohydrides,":[71],"distorted":[73],"data-driven":[76],"prediction,":[78],"an":[80],"unbiased":[81],"search":[82],"over":[83],"structural":[85],"database":[86],"in":[87,234],"which":[88],"all":[89],"2238":[90],"generated":[91],"candidates":[92],"relaxed":[94],"with":[95,121],"none":[96],"excluded":[97],"at":[100,153,195],"fixed":[101],"charge-neutral":[102],"composition":[103,233],"cation":[105,178],"arrangement":[106,179],"every":[108],"framework":[109,142,161,247,258],"was":[110],"enumerated":[111],"exhaustively,":[112],"420":[113],"decorations":[114],"reducing":[115],"118":[117],"symmetry-inequivalent":[118],"configurations,":[119],"screened":[120],"machine-learning":[123],"potential":[124],"settled":[126],"first":[128],"principles.":[129],"The":[130],"most":[131],"stable":[132],"not":[135],"perovskite.":[137],"It":[138],"monoclinic":[141],"space":[144],"group":[145],"Cm,":[146],"reached":[147],"only":[148],"by":[149,248],"unrestricted":[151],"search,":[152],"$-$4.185640":[154],"eV/atom,":[155],"7.67":[156],"meV/atom":[157],"below":[158],"best":[160],"available":[162],"beforehand;":[163],"two":[164],"chemically":[165],"unrelated":[166],"donor":[167],"prototypes":[168],"converge":[169],"on":[170],"0.076":[173],"meV/atom,":[174],"ordered":[177],"ground":[182],"state":[183],"own":[186],"series.":[187],"Its":[188],"phonon":[189],"spectrum":[190],"carries":[191],"imaginary":[193],"mode":[194],"any":[196],"wavevector":[197],"supercell":[199],"resolves":[200],"exactly":[201],"relaxed-ion":[204],"elastic":[205],"tensor":[206],"positive":[208],"definite,":[209],"whereas":[210],"orthorhombic":[212],"unstable":[216],"$-$2.401":[218],"THz.":[219],"That":[220],"contrast":[221],"supplies":[222],"physical":[224],"reason":[225],"reported":[228,242],"failure":[229],"obtain":[231],"this":[232],"form,":[236],"simulated":[239],"diffraction":[240],"pattern":[241],"here":[243],"identifies":[244],"predicted":[246],"seven":[249],"reflections":[250],"neither":[252],"parent":[253],"phase":[254],"nor":[255],"competing":[257],"produces.":[259]},"counts_by_year":[],"updated_date":"2026-11-08T12:12:28.789561","created_date":"2026-09-04T00:00:00"}
