# CuZr2: enthalpy of formation > Enthalpy of formation of CuZr2: 14 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID. HTML: https://data.orchid-project.org/compounds/CuZr2.html · Markdown: https://data.orchid-project.org/compounds/CuZr2.md 14 accepted literature formation-enthalpy value(s) (experimental 8, model 4, DFT 2); experimental median -16.796 kJ/mol-atom (n = 8); Materials Project -12.941 kJ/mol-atom (mp-aaaaaahl); OQMD -13.274 kJ/mol-atom (oqmd-1895393). Systems: [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) ## Literature values Table: Enthalpy of formation of CuZr2 reported in the literature (14) | Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote | |---:|---|---:|---|---|---|---|---|---| | -17.3 kJ/mol-atom | CuZr2-C11b | 298.15 | experimental | | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [1] Zhou 2010; _cites Ansara 1982_ | Table 2, p. 3, row 22; `ORC-4S2JJAUX2T.845100` | | | -17.3 kJ/mol-atom ± 0.84 | CuZr2 | 298.15 | experimental | | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [2] Turchanin 2008; _cites Ansara 1982_ [doi](https://doi.org/10.1002/pssa.2210690203) | Table 3, p. 10, row 21; `ORC-VHAJF2JPU7` | | | -17.3 kJ/mol-atom | CuZr2 | 298.15 | experimental | | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [3] Zeng 1994; _cites Ansara 1982_ [doi](https://doi.org/10.1002/pssa.2210690203) | Table 1, p. 1, row 23; `ORC-WTCXIG4YL5` | | | -16.992 kJ/mol-atom ± 0.357 | CuZr2 | 1123 | experimental | | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [2] Turchanin 2008; _cites Zaitsev 2003_ [doi](https://doi.org/10.1023/a:1022372503921) | Table 3, p. 10, row 23; `ORC-OEHV7BOUW4.30a770` | | | -16.6 kJ/mol-atom | CuZr2 | 298.15 | experimental | | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [2] Turchanin 2008; _cites Yamaguchi 2008_ [doi](https://doi.org/10.1016/j.jallcom.2007.01.173) | Table 3, p. 10, row 24; `ORC-CTPZLFUS73` | | | -10.95 kJ/mol-atom ± 0.69 | CuZr2 | 298.15 | experimental | | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [2] Turchanin 2008; _cites Kleppa 1982_ [doi](https://doi.org/10.1007/bf02667755) | Table 3, p. 10, row 22; `ORC-5G57U47LYS` | | | -10.95 kJ/mol-atom | CuZr2 | 298.15 | experimental | | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [3] Zeng 1994; _cites Kleppa 1982_ [doi](https://doi.org/10.1007/bf02667755) | Table 1, p. 1, row 22; `ORC-QMSX4XOHF5` | | | -10.95 kJ/mol-atom | CuZr2-C11b | 298.15 | experimental | | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [1] Zhou 2010; _cites Kleppa 1982_ | Table 2, p. 3, row 23; `ORC-Z7HLPTB6RW.a245e9` | | | -23.635 kJ/mol-atom | CuZr2 | 1123 | model | | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [2] Turchanin 2008 | Table 3, p. 10, row 25; `ORC-Q7QRSAFCGF.d6fd74` | | | -17.167 kJ/mol-atom | CuZr2 | | model | | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [3] Zeng 1994; _cites Saunders 1985_ [doi](https://doi.org/10.1016/0364-5916%2885%2990001-x) | Table 1, p. 1, row 19; `ORC-4O63PEMO7L` | | | -14.6347 kJ/mol-atom | CuZr2 | | model | | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [3] Zeng 1994 | Table 1, p. 1, row 21; `ORC-R6D4YFJKFC` | | | -12.7269 kJ/mol-atom | CuZr2 | | model | | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [3] Zeng 1994; _cites Luoma 1991_ | Table 1, p. 1, row 20; `ORC-DOPI6CHTBR` | | | -14.52 kJ/mol-atom | CuZr2-C11b | 0 | DFT | USPP-GGA | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [1] Zhou 2010; _cites Ghosh 2007_ | Table 2, p. 3, row 21; `ORC-VQSIWOBCK4.3a80eb` | | | -13.84 kJ/mol-atom | CuZr2-C11b | 0 | DFT | PAW-GGA | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [1] Zhou 2010 | Table 2, p. 3, row 20; `ORC-3ZQFHDEH6W.183131` | | ### Uncertainty budget Components kept separate, in the value's unit (literature [SCHEMA.md](https://data.orchid-project.org/literature/SCHEMA.md), [UNCERTAINTY_CALIBRATION.md](https://data.orchid-project.org/literature/UNCERTAINTY_CALIBRATION.md)): effective = max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter). The method floor is the robust between-study scatter of the method class in ORCHID (calibrated) or a documented prior; printed values and printed uncertainties are unchanged. Table: Uncertainty budget of the literature values of CuZr2 | Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective | |---:|---|---:|---:|---|---:|---:|---:|---:| | -17.3 | kJ/mol-atom | | 0.05 | 3.5 (unknown, calibrated) | | | | 3.5 | | -17.3 | kJ/mol-atom | 0.84 | 5.000e-4 | 3.5 (unknown, calibrated) | | 3.482 | | 3.5 | | -17.3 | kJ/mol-atom | | 5.000e-4 | 3.5 (unknown, calibrated) | | | | 3.5 | | -16.992 | kJ/mol-atom | 0.357 | 4.292e-4 | 3.5 (unknown, calibrated) | | 3.482 | 0.2805 | 3.511 | | -16.6 | kJ/mol-atom | | 5.000e-4 | 3.5 (unknown, calibrated) | | 3.482 | | 3.5 | | -10.95 | kJ/mol-atom | 0.69 | 5.000e-4 | 3.5 (unknown, calibrated) | | 3.482 | | 3.5 | | -10.95 | kJ/mol-atom | | 5.000e-4 | 3.5 (unknown, calibrated) | | | | 3.5 | | -10.95 | kJ/mol-atom | | 0.005 | 3.5 (unknown, calibrated) | | | | 3.5 | | -23.635 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -17.167 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -14.6347 | kJ/mol-atom | | 5.000e-6 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -12.7269 | kJ/mol-atom | | 5.000e-6 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -14.52 | kJ/mol-atom | | 0.005 | 8.395 (dft, calibrated) | | | | 8.395 | | -13.84 | kJ/mol-atom | | 0.005 | 8.395 (dft, calibrated) | | | | 8.395 | ## DFT formation energies Lowest-energy entries at this composition. Materials Project and OQMD use different energy references and are never averaged. 1 eV/atom = 96.485 kJ/mol-atom. Table: DFT formation energy of CuZr2 | Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical | |---|---|---:|---:|---|---:|---:|---| | Materials Project | mp-aaaaaahl | -12.941 | -0.134122 | I4/mmm | -0 | -0 | no | | OQMD | oqmd-1895393 | -13.274 | -0.137572 | P4mm | -0 | -0 | yes | | OQMD | oqmd-19518 | -13.184 | -0.136642 | I4/mmm | 0.0897 | 9.000e-4 | no | DFT sources: A. Jain et al., Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002. [doi:10.1063/1.4812323](https://doi.org/10.1063/1.4812323) (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501-1509; S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010. [doi:10.1007/s11837-013-0755-4](https://doi.org/10.1007/s11837-013-0755-4) (CC BY 4.0); ## Sources 1. S.H. Zhou, R.E. Napolitano, Phase stability for the Cu–Zr system: First-principles, experiments and solution-based modeling, Acta Materialia 58, 2186-2196 (2010). [doi:10.1016/j.actamat.2009.12.004](https://doi.org/10.1016/j.actamat.2009.12.004) 2. M. A. Turchanin, P. G. Agraval, A. R. Abdulov, Thermodynamic assessment of the Cu-Ti-Zr system. II. Cu-Zr and Ti-Zr systems, Powder Metall Met Ceram 47, 428-446 (2008). [doi:10.1007/s11106-008-9039-x](https://doi.org/10.1007/s11106-008-9039-x) 3. K. J. Zeng, M. Hämäläinen, H. L. Lukas, A new thermodynamic description of the Cu-Zr system, JPE 15, 577-586 (1994). [doi:10.1007/bf02647618](https://doi.org/10.1007/bf02647618) ## Please cite - R. Arróyave, J. Saal, D. Shin, ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23735569 - R. Arróyave, J. Saal, D. Shin, ORCHID-Parity: DFT-vs-experiment formation-enthalpy benchmark (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23735943 - R. Arróyave, J. Saal, D. Shin, ORCHID data: umbrella record of the ORCHID datasets (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23736065 Also cite the original source of every value you use (paper_citation / paper_doi, and cited_dois for values the paper cites from earlier work); A. Jain et al., The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002, https://doi.org/10.1063/1.4812323 (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501, https://doi.org/10.1007/s11837-013-0755-4 and S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010, https://doi.org/10.1038/npjcompumats.2015.10 (CC BY 4.0); G. Kim, S. V. Meschel, P. Nash, W. Chen, Experimental formation enthalpies for intermetallic phases and other inorganic compounds, Scientific Data 4 (2017) 170162, https://doi.org/10.1038/sdata.2017.162; B. Hallstedt, The SGTE collection of binary datasets, Calphad 89 (2025) 102833, https://doi.org/10.1016/j.calphad.2025.102833 (CC BY 4.0), and the original assessment named in each file. Version 1, machine-extracted: values were read by language-model readers constrained to quote their source and checked automatically, and the release was then audited on the printed pages by adversarial audits, an independent second review of fit-facing records and a preliminary human review of a frozen sample. Flags such as accepted and ESPEI-ready record screening results, not certification; known issues are listed in the release notes. ```bibtex @misc{orchid_literature_2026, author = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon}, title = {{ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature}}, version = {2026.10}, publisher = {Zenodo}, year = {2026}, doi = {10.5281/zenodo.23735569}, url = {https://doi.org/10.5281/zenodo.23735569}, note = {Version 1, machine-extracted} } @misc{orchid_dft_benchmark_2026, author = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon}, title = {{ORCHID-Parity: DFT-vs-experiment formation-enthalpy benchmark}}, version = {2026.10}, publisher = {Zenodo}, year = {2026}, doi = {10.5281/zenodo.23735943}, url = {https://doi.org/10.5281/zenodo.23735943}, note = {Version 1, machine-extracted} } @misc{orchid_data_2026, author = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon}, title = {{ORCHID data: umbrella record of the ORCHID datasets}}, version = {2026.10}, publisher = {Zenodo}, year = {2026}, doi = {10.5281/zenodo.23736065}, url = {https://doi.org/10.5281/zenodo.23736065}, note = {Version 1, machine-extracted} } ``` --- Derived data CC BY 4.0 ([licence](https://creativecommons.org/licenses/by/4.0/)): cite ORCHID ([CITATION.cff](https://data.orchid-project.org/CITATION.cff)) and the original sources. Quotes are short excerpts kept so that each value can be checked; they remain under the publishers' copyright and are not relicensed. Source papers, page images and full text are not redistributed. Field reference: [SCHEMA.md](https://data.orchid-project.org/literature/SCHEMA.md). Machine-readable guide: [llms.txt](https://data.orchid-project.org/llms.txt). Found an error? The report link of a value (Markdown: its id, ORC-..., in the Location column) opens a pre-filled GitHub issue, https://github.com/orchid-calphad/orchid-data/issues/new?template=report-value-error.yml&record_id=\, carrying only the record id, source and value; [how to contribute](https://orchid-project.org/contribute/).