# CuZr: enthalpy of formation > Enthalpy of formation of CuZr: 17 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID. HTML: https://data.orchid-project.org/compounds/CuZr.html · Markdown: https://data.orchid-project.org/compounds/CuZr.md 17 accepted literature formation-enthalpy value(s) (experimental 8, model 4, DFT 5); experimental median -19.59 kJ/mol-atom (n = 8); Materials Project -12.296 kJ/mol-atom (mp-aaacjlri); OQMD -12.626 kJ/mol-atom (oqmd-756640). Systems: [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) ## Literature values Table: Enthalpy of formation of CuZr reported in the literature (17) | Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote | |---:|---|---:|---|---|---|---|---|---| | -24.4 kJ/mol-atom | CuZr-B2 | 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 16; `ORC-6KVB57WVNQ.3bf3a8` | | | -24.4 kJ/mol-atom ± 0.96 | CuZr | 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 16; `ORC-CARTMZD2NZ` | | | -24.4 kJ/mol-atom | CuZr | 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 18; `ORC-ZY5COVKYWI` | | | -24 kJ/mol-atom ± 2 | CuZr | 298.15 | experimental | | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [2] Turchanin 2008; _cites Sidorov 1989_ | Table 3, p. 10, row 17; `ORC-KHVTE32LGI` | | | -15.179 kJ/mol-atom ± 0.309 | CuZr | 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 19; `ORC-BOQ5VV67YX.8db5c2` | | | -9.05 kJ/mol-atom ± 1.18 | CuZr | 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 18; `ORC-DQ35XUMV5X` | | | -9.05 kJ/mol-atom | CuZr-B2 | 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 17; `ORC-OXE64SWUWN.758ad3` | | | -9.05 kJ/mol-atom | CuZr | 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 17; `ORC-RPTAM6KOJB` | | | -24.012 kJ/mol-atom | CuZr | | 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 14; `ORC-YOF6JZDQ7B` | | | -17.014 kJ/mol-atom | CuZr | 1123 | model | | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [2] Turchanin 2008 | Table 3, p. 10, row 20; `ORC-7NMBB4OMJ5.091190` | | | -10.0521 kJ/mol-atom | CuZr | | model | | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [3] Zeng 1994 | Table 1, p. 1, row 16; `ORC-EEUTGR2YN4` | | | -7.33717 kJ/mol-atom | CuZr | | model | | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [3] Zeng 1994; _cites Luoma 1991_ | Table 1, p. 1, row 15; `ORC-W5UO7VRS4Z` | | | -12.71 kJ/mol-atom | CuZr-B2 | 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 15; `ORC-5TEI2DLH4X.4f5a7d` | | | -12.13 kJ/mol-atom | CuZr-B33 | 0 | DFT | PAW-GGA | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [1] Zhou 2010; _cites Zhou 2008_ | Table 2, p. 3, row 18; `ORC-FIF2IA5T56.d73b1e` | | | -11.97 kJ/mol-atom | CuZr-B19' | 0 | DFT | PAW-GGA | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [1] Zhou 2010; _cites Zhou 2008_ | Table 2, p. 3, row 19; `ORC-H2AUWNHPMC.c45936` | | | -10.58 kJ/mol-atom | CuZr-B2 | 0 | DFT | PAW-GGA | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [1] Zhou 2010 | Table 2, p. 3, row 13; `ORC-ZWFODO6HRM.35f0e8` | | | -10.53 kJ/mol-atom | CuZr-B2 | 0 | DFT | PAW-GGA | [Cu–Zr](https://data.orchid-project.org/systems/CU-ZR.html) | [1] Zhou 2010; _cites Ghosh 2007_ | Table 2, p. 3, row 14; `ORC-KGNQKQQYYY.788a48` | | ### 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 CuZr | Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective | |---:|---|---:|---:|---|---:|---:|---:|---:| | -24.4 | kJ/mol-atom | | 0.05 | 3.5 (unknown, calibrated) | | | | 3.5 | | -24.4 | kJ/mol-atom | 0.96 | 5.000e-4 | 3.5 (unknown, calibrated) | | 8.749 | | 8.749 | | -24.4 | kJ/mol-atom | | 5.000e-4 | 3.5 (unknown, calibrated) | | | | 3.5 | | -24 | kJ/mol-atom | 2 | 5.000e-4 | 3.5 (unknown, calibrated) | | 8.749 | | 8.749 | | -15.179 | kJ/mol-atom | 0.309 | 4.392e-4 | 3.5 (unknown, calibrated) | | 8.749 | 0.2103 | 8.749 | | -9.05 | kJ/mol-atom | 1.18 | 5.000e-4 | 3.5 (unknown, calibrated) | | 8.749 | | 8.749 | | -9.05 | kJ/mol-atom | | 0.005 | 3.5 (unknown, calibrated) | | | | 3.5 | | -9.05 | kJ/mol-atom | | 5.000e-4 | 3.5 (unknown, calibrated) | | | | 3.5 | | -24.012 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -17.014 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -10.0521 | kJ/mol-atom | | 5.000e-6 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -7.33717 | kJ/mol-atom | | 5.000e-6 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -12.71 | kJ/mol-atom | | 0.005 | 8.395 (dft, calibrated) | | | | 8.395 | | -12.13 | kJ/mol-atom | | 0.005 | 8.395 (dft, calibrated) | | | | 8.395 | | -11.97 | kJ/mol-atom | | 0.005 | 8.395 (dft, calibrated) | | | | 8.395 | | -10.58 | kJ/mol-atom | | 0.005 | 8.395 (dft, calibrated) | | | | 8.395 | | -10.53 | 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 CuZr | Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical | |---|---|---:|---:|---|---:|---:|---| | Materials Project | mp-aaaaadha | -10.392 | -0.107705 | Pm-3m | 4.075 | 0.0422 | no | | Materials Project | mp-aaacjlri | -12.296 | -0.127435 | Cm | 2.1714 | 0.0225 | no | | OQMD | oqmd-116222 | -10.297 | -0.106722 | Pm-3m | 4.3766 | 0.0454 | no | | OQMD | oqmd-756640 | -12.626 | -0.130864 | Pbcm | 2.0472 | 0.0212 | yes | 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/).