# Ni3Yb: enthalpy of formation > Enthalpy of formation of Ni3Yb: 8 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID. HTML: https://data.orchid-project.org/compounds/Ni3Yb.html · Markdown: https://data.orchid-project.org/compounds/Ni3Yb.md 8 accepted literature formation-enthalpy value(s) (experimental 6, model 2); experimental median -28 kJ/mol-atom (n = 4); OQMD -31.135 kJ/mol-atom (oqmd-30878). Systems: [Ni–Yb](https://data.orchid-project.org/systems/NI-YB.html) ## Literature values Table: Enthalpy of formation of Ni3Yb reported in the literature (8) | Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote | |---:|---|---:|---|---|---|---|---|---| | -30 kJ/mol-atom | YbNi3 | 298.15 | experimental | DSC | [Ni–Yb](https://data.orchid-project.org/systems/NI-YB.html) | [1] Hu 2017; _cites Brutti 2002_ [doi](https://doi.org/10.1361/105497102770332207) | p. 17; `ORC-AYFHA7PT64.a54d62` | “Two preliminary DSC measurements on YbNi3 and YbNi2 have also been mentioned in the work by Brutti et al. \[13\], where the enthalpies of formation at 298K were reported to be around -30 to -32 kJ/mol-atom for YbNi3 and -30 kJ/mol-atom for YbNi2 tentatively, which slightly differ from their KE results.” | | -30 kJ/mol-atom | YbNi3 | 298.15 | experimental | XRD, DSC | [Ni–Yb](https://data.orchid-project.org/systems/NI-YB.html) | [1] Hu 2017; _cites Palenzona 1973_ [doi](https://doi.org/10.1016/0022-5088%2873%2990188-4) | Table 3, p. 26, row 19; `ORC-Y4BW2O3KMU.0da045` | | | -30 unknown | YbNi3 | 298.15 | experimental | XRD, DSC | [Ni–Yb](https://data.orchid-project.org/systems/NI-YB.html) | [1] Hu 2017; _cites Palenzona 1973_ [doi](https://doi.org/10.1016/0022-5088%2873%2990188-4) | Table 3, p. 26, row 19; `ORC-Y4BW2O3KMU.6fe863` | | | -26 unknown ± 4.8 | YbNi3 | 298.15 | experimental | XRD, KE method | [Ni–Yb](https://data.orchid-project.org/systems/NI-YB.html) | [1] Hu 2017; _cites Buschow 1972_ [doi](https://doi.org/10.1016/0022-5088%2872%2990082-3) | Table 3, p. 26, row 18; `ORC-35V4MHUDB2` | | | -26 kJ/mol-atom ± 4.8 | Ni3Yb | 298.15 | experimental | Vapor pressure | [Ni–Yb](https://data.orchid-project.org/systems/NI-YB.html) | [2] Kardellass 2016; _cites Brutti 2002_ [doi](https://doi.org/10.1361/105497102770332207) | Table 2, p. 5, row 12; `ORC-FK52QONVEP.263c23` | | | -24.8 kJ/mol-atom | Ni3Yb | 298.15 | experimental | Calorimetry | [Ni–Yb](https://data.orchid-project.org/systems/NI-YB.html) | [2] Kardellass 2016; _cites Berezutskii 2014_ [doi](https://doi.org/10.1134/s0036024414090064) | Table 2, p. 5, row 14; `ORC-BDP3R2S4AJ.3d02aa` | | | -28.8 kJ/mol-atom | Ni3Yb | 298.15 | model | Prediction | [Ni–Yb](https://data.orchid-project.org/systems/NI-YB.html) | [2] Kardellass 2016; _cites De 1988_ | Table 2, p. 5, row 11; `ORC-VSY47V74SF.4d4f85` | | | -23.42 kJ/mol-atom | Ni3Yb | 298.15 | model | Optimization | [Ni–Yb](https://data.orchid-project.org/systems/NI-YB.html) | [2] Kardellass 2016 | Table 2, p. 5, row 13; `ORC-D5A4A6APNW.5c8221` | | ### 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 Ni3Yb | Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective | |---:|---|---:|---:|---|---:|---:|---:|---:| | -30 | kJ/mol-atom | | 0.05 | 2 (dsc_dta, prior) | | | | 2 | | -30 | kJ/mol-atom | | 0.5 | 2 (dsc_dta, prior) | | | | 2 | | -30 | unknown | | 0.5 | unit 'unknown' not convertible to kJ/mol-atom | | | | unit 'unknown' not convertible to kJ/mol-atom | | -26 | unknown | 4.8 | 0.5 | unit 'unknown' not convertible to kJ/mol-atom | | | | 4.8 | | -26 | kJ/mol-atom | 4.8 | 0.05 | 4.2 (kems_vapour, calibrated) | | | | 4.8 | | -24.8 | kJ/mol-atom | | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) | | | | 3.2 | | -28.8 | kJ/mol-atom | | 0.05 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -23.42 | kJ/mol-atom | | 0.005 | 3.9 (model_calculated, calibrated) | | | | 3.9 | ## 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 Ni3Yb | Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical | |---|---|---:|---:|---|---:|---:|---| | OQMD | oqmd-30878 | -31.135 | -0.322695 | R-3m | 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. Yong-Jie Hu, Yi Wang, Samad A. Firdosy, Kurt E. Star, Jean-Pierre Fleurial, Vilupanur A. Ravi et al., First-principles calculations and thermodynamic modeling of the Yb-Ni binary system, Calphad 59, 207-217 (2017). [doi:10.1016/j.calphad.2017.09.004](https://doi.org/10.1016/j.calphad.2017.09.004) 2. Saïd Kardellass, Colette Servant, Najim Selhaoui, Thermodynamic description of the Ni–Yb and Ni–Eu binary systems, J Therm Anal Calorim 125, 255-269 (2016). [doi:10.1007/s10973-016-5380-3](https://doi.org/10.1007/s10973-016-5380-3) ## 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/).