# Ce3Ru: enthalpy of formation > Enthalpy of formation of Ce3Ru: 12 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID. HTML: https://data.orchid-project.org/compounds/Ce3Ru.html · Markdown: https://data.orchid-project.org/compounds/Ce3Ru.md 12 accepted literature formation-enthalpy value(s) (model 7, DFT 5); Materials Project -19.26 kJ/mol-atom (mp-aaabmgmf); OQMD -12.977 kJ/mol-atom (oqmd-18274). Systems: [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) ## Literature values Table: Enthalpy of formation of Ce3Ru reported in the literature (12) | Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote | |---:|---|---:|---|---|---|---|---|---| | -25.143 kJ/mol-atom | Ce3Ru | | model | Calculation II | [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) | [1] Kardellass 2023; _cites Selhaoui 1998_ [doi](https://doi.org/10.1016/s0925-8388%2898%2900125-x) | Table 3, p. 9, row 5; `ORC-MAZQSWPJOR.1c09a1` | | | -23.5314 kJ/mol-atom | Ce3Ru | | model | Miedema’s model | [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) | [1] Kardellass 2023; _cites De 2014_ | Table 3, p. 9, row 6; `ORC-HOYJMDYKZU.0ea4a3` | | | -20.3527 kJ/mol-atom | Ce3Ru | | model | Modified Miedema’s model | [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) | [1] Kardellass 2023; _cites Zhang 2007_ [doi](https://doi.org/10.1016/j.cplett.2007.06.031) | Table 3, p. 9, row 12; `ORC-4UEDHEHS4J.49e571` | | | -19.693 kJ/mol-atom | Ce3Ru | | model | Calculation I | [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) | [1] Kardellass 2023; _cites Selhaoui 1998_ [doi](https://doi.org/10.1016/s0925-8388%2898%2900125-x) | Table 3, p. 9, row 4; `ORC-4MMXHXNUY5.a0b5cd` | | | -19.3496 kJ/mol-atom | Ce3Ru | | model | Optimization LM | [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) | [1] Kardellass 2023 | Table 3, p. 9, row 1; `ORC-BDVKAFBZWB.53970d` | | | -17.801 kJ/mol-atom | Ce3Ru | | model | Optimization CM | [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) | [1] Kardellass 2023 | Table 3, p. 9, row 3; `ORC-HHV7SUKI5U.fad670` | | | -14.8361 kJ/mol-atom | Ce3Ru | | model | Optimization EM | [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) | [1] Kardellass 2023 | Table 3, p. 9, row 2; `ORC-VJ6JMVLWWW.9dfbce` | | | -20.0124 kJ/mol-atom | Ce3Ru | 0 | DFT | Ab-initio (Magnetic) | [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) | [1] Kardellass 2023 | Table 3, p. 9, row 7; `ORC-3HHMRXOKHN.83359d` | | | -20.0093 kJ/mol-atom | Ce3Ru | 0 | DFT | Ab-initio (No-magnetic) | [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) | [1] Kardellass 2023 | Table 3, p. 9, row 8; `ORC-Q53U57HH3F.c2b906` | | | -19.28 kJ/mol-atom | Ce3Ru | | DFT | Ab-initio | [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) | [1] Kardellass 2023; _cites Ceder 2010_ | Table 3, p. 9, row 9; `ORC-OIQEMJBNWZ.0963a7` | | | -19.264 kJ/mol-atom | Ce3Ru | | DFT | Ab-initio | [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) | [1] Kardellass 2023; _cites Oses 2018_ [doi](https://doi.org/10.1021/acs.jcim.8b00393) | Table 3, p. 9, row 11; `ORC-GGPUDRKAVZ.b7753d` | | | -12.9176 kJ/mol-atom | Ce3Ru | 0 | DFT | Ab-initio | [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) | [1] Kardellass 2023; _cites Kirklin 2015_ [doi](https://doi.org/10.1038/npjcompumats.2015.10) | Table 3, p. 9, row 10; `ORC-K3SFZ3O4KW.65187e` | | ### 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 Ce3Ru | Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective | |---:|---|---:|---:|---|---:|---:|---:|---:| | -25.143 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -23.5314 | kJ/mol-atom | | 5.000e-6 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -20.3527 | kJ/mol-atom | | 5.000e-6 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -19.693 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -19.3496 | kJ/mol-atom | | 5.000e-6 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -17.801 | kJ/mol-atom | | 5.000e-6 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -14.8361 | kJ/mol-atom | | 5.000e-6 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -20.0124 | kJ/mol-atom | | 5.000e-5 | 8.395 (dft, calibrated) | | | | 8.395 | | -20.0093 | kJ/mol-atom | | 5.000e-6 | 8.395 (dft, calibrated) | | | | 8.395 | | -19.28 | kJ/mol-atom | | 0.005 | 8.395 (dft, calibrated) | | | | 8.395 | | -19.264 | kJ/mol-atom | | 5.000e-4 | 8.395 (dft, calibrated) | | | | 8.395 | | -12.9176 | kJ/mol-atom | | 5.000e-5 | 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 Ce3Ru | Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical | |---|---|---:|---:|---|---:|---:|---| | Materials Project | mp-aaabmgmf | -19.26 | -0.199619 | Pnma | 2.7551 | 0.0286 | no | | OQMD | oqmd-18274 | -12.977 | -0.134494 | Pnma | 0 | 0 | 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. Kardellass, C. Corvalan-Moya, V. P. Vassiliev, Thermodynamic Modeling of the (Ce and Sm)-Ru Binary Systems Based on Linear, Exponential, and Combined Models Aided by Ab-Initio Calculations, J. Phase Equilib. Diffus. 44, 300-323 (2023). [doi:10.1007/s11669-023-01043-1](https://doi.org/10.1007/s11669-023-01043-1) ## 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/).