# NbNi3: enthalpy of formation > Enthalpy of formation of NbNi3: 14 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID. HTML: https://data.orchid-project.org/compounds/NbNi3.html · Markdown: https://data.orchid-project.org/compounds/NbNi3.md 14 accepted literature formation-enthalpy value(s) (experimental 6, model 3, DFT 5); experimental median -31.715 kJ/mol-atom (n = 5); Materials Project -28.233 kJ/mol-atom (mp-aaaaacdv); OQMD -28.755 kJ/mol-atom (oqmd-30781). Systems: [Nb–Ni](https://data.orchid-project.org/systems/NB-NI.html) ## Literature values Table: Enthalpy of formation of NbNi3 reported in the literature (14) | Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote | |---:|---|---:|---|---|---|---|---|---| | -32 kJ/mol-atom ± 2 | NbNi3 | 600.15 | experimental | Experimental | [Nb–Ni](https://data.orchid-project.org/systems/NB-NI.html) | [1] Santhy 2015; _cites Kubaschewski 2015_ | Table 6, p. 4, row 7; `ORC-VJ2BC6W776.4be015` | | | -32 kJ/mol-atom | NbNi3 | 298.15 | experimental | Experimental | [Nb–Ni](https://data.orchid-project.org/systems/NB-NI.html) | [1] Santhy 2015; _cites Hultgren 1973_ | Table 6, p. 4, row 8; `ORC-ZI3WR77ALH.34226d` | | | -31.715 kJ/mol-atom ± 2.218 | Ni3Nb | 298.15 | experimental | | [Nb–Ni](https://data.orchid-project.org/systems/NB-NI.html) | [2] Bolcavage 1996; _cites Argent 1959_ | Table 4, p. 8, row 2; `ORC-H6CHGHX5XI` | | | -31.714 kJ/mol (basis unstated) ± 2.552 | NbNi3 | 298.15 | experimental | Experimental | [Nb–Ni](https://data.orchid-project.org/systems/NB-NI.html) | [3] Joubert 2004; _cites Argent 1959_ | Table 4, p. 5, row 4; `ORC-7VHDIGEALK.c13b02` | | | -31.71 kJ/mol-atom ± 2.5 | NbNi3 | 298.15 | experimental | Experimental | [Nb–Ni](https://data.orchid-project.org/systems/NB-NI.html) | [1] Santhy 2015; _cites Argent 1959_ | Table 6, p. 4, row 6; `ORC-33IFFGWUUH.08e033` | | | -31.71 kJ/mol-atom | δ-NbNi3 | 298.15 | experimental | | [Nb–Ni](https://data.orchid-project.org/systems/NB-NI.html) | [4] Sun 2023; _cites Argent 1959_ | Table 6, p. 33, row 2; `ORC-MP75CMWX4X.7e46f8` | | | -33.925 kJ/mol-atom | Ni3Nb | 298.15 | model | | [Nb–Ni](https://data.orchid-project.org/systems/NB-NI.html) | [2] Bolcavage 1996 | Table 4, p. 8, row 1; `ORC-L6HBAFL7TT` | | | -32 kJ/mol-atom | NbNi3 | 298.15 | model | Miedema | [Nb–Ni](https://data.orchid-project.org/systems/NB-NI.html) | [1] Santhy 2015; _cites Niessen 1988_ [doi](https://doi.org/10.1016/0921-4526%2888%2990002-6) | Table 6, p. 4, row 9; `ORC-24DNL2BNUS.80c931` | | | -30.645 kJ/mol (basis unstated) | NbNi3 | 298.15 | model | | [Nb–Ni](https://data.orchid-project.org/systems/NB-NI.html) | [3] Joubert 2004 | Table 4, p. 5, row 3; `ORC-JHUFEIXRVQ` | | | -33.41 kJ/mol-atom | NbNi3 | | DFT | First-principle | [Nb–Ni](https://data.orchid-project.org/systems/NB-NI.html) | [1] Santhy 2015; _cites Ravindran 1996_ [doi](https://doi.org/10.1103/physrevb.53.1129) | Table 6, p. 4, row 10; `ORC-CROOJNHYVK.52c640` | | | -33.409 kJ/mol (basis unstated) | NbNi3 | 298.15 | DFT | First principles | [Nb–Ni](https://data.orchid-project.org/systems/NB-NI.html) | [3] Joubert 2004; _cites Ravindran 1996_ [doi](https://doi.org/10.1103/physrevb.53.1129) | Table 4, p. 5, row 5; `ORC-PHZMG7MKWH` | | | -31.2 kJ/mol-atom | NbNi3 | 0 | DFT | First-principle | [Nb–Ni](https://data.orchid-project.org/systems/NB-NI.html) | [1] Santhy 2015 | Table 6, p. 4, row 11; `ORC-UWMR7VIUSG.009e3a` | | | -28.51 kJ/mol-atom | δ-NbNi3 | 298.15 | DFT | DFT and phonon calculations | [Nb–Ni](https://data.orchid-project.org/systems/NB-NI.html) | [4] Sun 2023 | Table 6, p. 33, row 1; `ORC-IOGJOZ7AOF.caffcc` | | | -28.38 kJ/mol-atom | δ-NbNi3 | 0 | DFT | DFT and phonon calculations | [Nb–Ni](https://data.orchid-project.org/systems/NB-NI.html) | [4] Sun 2023 | Table 6, p. 33, row 1; `ORC-IOGJOZ7AOF.bba44e` | | ### 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 NbNi3 | Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective | |---:|---|---:|---:|---|---:|---:|---:|---:| | -32 | kJ/mol-atom | 2 | 0.05 | 4.1 (experimental_unspecified, cleaned_below_threshold) | | | | 4.1 | | -32 | kJ/mol-atom | | 0.5 | 4.1 (experimental_unspecified, cleaned_below_threshold) | | | | 4.1 | | -31.715 | kJ/mol-atom | 2.218 | 5.000e-4 | 3.5 (unknown, calibrated) | | | | 3.5 | | -31.714 | kJ/mol (basis unstated) | 2.552 | 5.000e-4 | 16.4 (experimental_unspecified, cleaned_below_threshold) | | | | 16.4 | | -31.71 | kJ/mol-atom | 2.5 | 0.005 | 4.1 (experimental_unspecified, cleaned_below_threshold) | | | | 4.1 | | -31.71 | kJ/mol-atom | | 0.005 | 3.5 (unknown, calibrated) | | | | 3.5 | | -33.925 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -32 | kJ/mol-atom | | 0.05 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -30.645 | kJ/mol (basis unstated) | | 5.000e-4 | 15.6 (model_calculated, calibrated) | | | | 15.6 | | -33.41 | kJ/mol-atom | | 0.005 | 3.929 (dft, calibrated) | | | | 3.929 | | -33.409 | kJ/mol (basis unstated) | | 5.000e-4 | 15.72 (dft, calibrated) | | | | 15.72 | | -31.2 | kJ/mol-atom | | 0.05 | 3.929 (dft, calibrated) | | | | 3.929 | | -28.51 | kJ/mol-atom | | 0.005 | 3.929 (dft, calibrated) | | | | 3.929 | | -28.38 | kJ/mol-atom | | 0.005 | 3.929 (dft, calibrated) | | | | 3.929 | ## 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 NbNi3 | Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical | |---|---|---:|---:|---|---:|---:|---| | Materials Project | mp-aaaaacdv | -28.233 | -0.292619 | Pmmn | 0 | 0 | no | | OQMD | oqmd-30781 | -28.755 | -0.298027 | Pmmn | 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. K. Santhy, K.C. Hari Kumar, Thermodynamic reassessment of Nb-Ni-Ti system with order–disorder model, Journal of Alloys and Compounds 619, 733-747 (2015). [doi:10.1016/j.jallcom.2014.08.200](https://doi.org/10.1016/j.jallcom.2014.08.200) 2. A. Bolcavage, U. R. Kattner, A reassessment of the calculated Ni-Nb phase diagram, JPE 17, 92-100 (1996). [doi:10.1007/bf02665782](https://doi.org/10.1007/bf02665782) 3. J.-M. Joubert, B. Sundman, N. Dupin, Assessment of the niobium–nickel system, Calphad 28, 299-306 (2004). [doi:10.1016/j.calphad.2004.09.004](https://doi.org/10.1016/j.calphad.2004.09.004) 4. Hui Sun, Shun-Li Shang, Rushi Gong, Brandon J. Bocklund, Allison M. Beese, Zi-Kui Liu, Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI, Calphad 82, 102563 (2023). [doi:10.1016/j.calphad.2023.102563](https://doi.org/10.1016/j.calphad.2023.102563) ## 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/).