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By using density functional theory (DFT), we calculated the enthalpies of formation along the series of RE elements combined equimolarly with copper. For RE from Sc to Lu, the calculated enthalpies of formation fall in the range \u221249.8\u2005kJ\/mol for LuCu to \u22129.1\u2005kJ\/mol for the least thermodynamically stable CeCu. Except NdCu, all the other cubic or orthorhombic compounds exhibit lattice stability. Either forms of NdCu indicated lattice instability. Along the Sc\u2010group, the hypothetical primitive cubic and orthorhombic forms of LuCu are found thermodynamically and mechanically stable. The overall trend of the formation enthalpies as a function of the Meyer Periodic Number is consistent with the energy trend of the 4\u2009f\u2010orbital filling as moving from Sc to Lu monocuprides. In addition, the calculated Gibbs free energies indicate that the thermodynamic stability is largely due to the entropic contributions. All standard DFT calculations were also repeated with DFT+U to better describe the correlation between the 5d\u20134f and 3d shells of RECu compounds. It has been found that DFT+U slightly affects the enthalpies of formation of RECu binaries. Moreover, DFT+U shifts up the f\u2010band energies of RECu with light RE elements (such as La, Ce and Pr) and in contrast lowers them in the case of RECu with heavy RE elements from Nd to Lu.<\/jats:p>","DOI":"10.1002\/cphc.202200718","type":"journal-article","created":{"date-parts":[[2022,11,28]],"date-time":"2022-11-28T12:24:57Z","timestamp":1669638297000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Equiatomic binary phases of Copper\u2010Rare Earth Elements. An overview of monocuprides from first\u2010principles calculations"],"prefix":"10.1002","volume":"24","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0772-6619","authenticated-orcid":false,"given":"Riccarda","family":"Caputo","sequence":"first","affiliation":[{"name":"Computational Materials Informatics - CMI  00157 Rome Italy"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Cem","family":"Oran","sequence":"additional","affiliation":[{"name":"Informatics Institute Istanbul Technical University  34469 Maslak Istanbul Turkey"},{"name":"T\u00dcB\u0130TAK Research Institute for Fundamental Sciences  41470 Gebze Kocaeli Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0123-4197","authenticated-orcid":false,"given":"Adem","family":"Tekin","sequence":"additional","affiliation":[{"name":"Informatics Institute Istanbul Technical University  34469 Maslak Istanbul Turkey"},{"name":"T\u00dcB\u0130TAK Research Institute for Fundamental Sciences  41470 Gebze Kocaeli Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pierre","family":"Villars","sequence":"additional","affiliation":[{"name":"Material Phases Data System (MPDS)  6354 Vitznau Switzerland"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2022,12,28]]},"reference":[{"key":"e_1_2_10_1_1","doi-asserted-by":"publisher","DOI":"10.30970\/cma6.0269"},{"key":"e_1_2_10_2_1","doi-asserted-by":"crossref","unstructured":"E. 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