# CeRu2: enthalpy of formation > Enthalpy of formation of CeRu2: 14 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID. HTML: https://data.orchid-project.org/compounds/CeRu2.html · Markdown: https://data.orchid-project.org/compounds/CeRu2.md 14 accepted literature formation-enthalpy value(s) (experimental 1, model 7, DFT 6); experimental median -27.9 kJ/mol-atom (n = 1); Materials Project -27.343 kJ/mol-atom (mp-aaaaaaxj); OQMD -5.092 kJ/mol-atom (oqmd-1800977). Systems: [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) ## Literature values Table: Enthalpy of formation of CeRu2 reported in the literature (14) | Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote | |---:|---|---:|---|---|---|---|---|---| | -27.9 kJ/mol-atom ± 1.5 | CeRu2 | 298.15 | experimental | Direct Synthesis Calorimetry | [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) | [1] Kardellass 2023; _cites Selhaoui 1993_ [doi](https://doi.org/10.1515/ijmr-1993-841103) | Table 3, p. 9, row 57; `ORC-W5KLNF6CIZ.d07ab2` | | | -41.9778 kJ/mol-atom | CeRu2 | | 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 61; `ORC-DTS5P7SSTW.cbd56c` | | | -32.2203 kJ/mol-atom | CeRu2 | | 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 68; `ORC-RY67VPLQVK.dcf730` | | | -29.721 kJ/mol-atom | CeRu2 | | 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 59; `ORC-ZDAXKNXMPW.d44200` | | | -29.72 kJ/mol-atom | CeRu2 | | 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 58; `ORC-DC7JN3FBWG.7c462e` | | | -22.5988 kJ/mol-atom | CeRu2 | | model | Optimization CM | [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) | [1] Kardellass 2023 | Table 3, p. 9, row 56; `ORC-ANIKCUON47.9e69c8` | | | -18.9068 kJ/mol-atom | CeRu2 | | model | Optimization LM | [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) | [1] Kardellass 2023 | Table 3, p. 9, row 54; `ORC-7MC7PKE2T6.41f3cd` | | | -14.6208 kJ/mol-atom | CeRu2 | | model | Optimization EM | [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) | [1] Kardellass 2023 | Table 3, p. 9, row 55; `ORC-6RD5OF4WPV.22005f` | | | -30.848 kJ/mol-atom | CeRu2 | | 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 65; `ORC-YCWDPGSSKB.ffaf01` | | | -28.0524 kJ/mol-atom | CeRu2 | | DFT | Ab-initio | [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) | [1] Kardellass 2023; _cites Choudhary 2020_ [doi](https://doi.org/10.1038/s41524-020-00440-1) | Table 3, p. 9, row 66; `ORC-XKYDVKSDWB.7bec7c` | | | -27.281 kJ/mol-atom | CeRu2 | | 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 64; `ORC-7GUKHO3CKW.91ea83` | | | -27.2586 kJ/mol-atom | CeRu2 | 0 | DFT | Ab-initio | [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) | [1] Kardellass 2023 | Table 3, p. 9, row 67; `ORC-LGWTRKSQ2T.d0e9c0` | | | -27.1978 kJ/mol-atom | CeRu2 | 0 | DFT | Ab-initio (Magnetic) | [Ce–Ru](https://data.orchid-project.org/systems/CE-RU.html) | [1] Kardellass 2023 | Table 3, p. 9, row 62; `ORC-26O4L7E3P4.99d18e` | | | -27.1978 kJ/mol-atom | CeRu2 | 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 63; `ORC-E7PQROTPL6.633ada` | | ### 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 CeRu2 | Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective | |---:|---|---:|---:|---|---:|---:|---:|---:| | -27.9 | kJ/mol-atom | 1.5 | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) | | | | 3.2 | | -41.9778 | kJ/mol-atom | | 5.000e-6 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -32.2203 | kJ/mol-atom | | 5.000e-6 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -29.721 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -29.72 | kJ/mol-atom | | 0.005 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -22.5988 | kJ/mol-atom | | 5.000e-6 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -18.9068 | kJ/mol-atom | | 5.000e-6 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -14.6208 | kJ/mol-atom | | 5.000e-5 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -30.848 | kJ/mol-atom | | 5.000e-4 | 8.395 (dft, calibrated) | | | | 8.395 | | -28.0524 | kJ/mol-atom | | 5.000e-5 | 8.395 (dft, calibrated) | | | | 8.395 | | -27.281 | kJ/mol-atom | | 5.000e-4 | 8.395 (dft, calibrated) | | | | 8.395 | | -27.2586 | kJ/mol-atom | | 5.000e-6 | 8.395 (dft, calibrated) | | | | 8.395 | | -27.1978 | kJ/mol-atom | | 5.000e-6 | 8.395 (dft, calibrated) | | | | 8.395 | | -27.1978 | kJ/mol-atom | | 5.000e-6 | 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 CeRu2 | Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical | |---|---|---:|---:|---|---:|---:|---| | Materials Project | mp-aaaaaaxj | -27.343 | -0.283391 | Fd-3m | 0 | 0 | no | | OQMD | oqmd-1800977 | -5.092 | -0.052774 | P63/mmc | 0.8437 | 0.0087 | 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. 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/).