# SiTa2: enthalpy of formation > Enthalpy of formation of SiTa2: 9 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID. HTML: https://data.orchid-project.org/compounds/SiTa2.html · Markdown: https://data.orchid-project.org/compounds/SiTa2.md 9 accepted literature formation-enthalpy value(s) (experimental 2, model 6, unspecified 1); experimental median -54.043 kJ/mol-atom (n = 2); Materials Project -51.407 kJ/mol-atom (mp-aaaaaedb); OQMD -53.99 kJ/mol-atom (oqmd-7796). Systems: [Si–Ta](https://data.orchid-project.org/systems/SI-TA.html) ## Literature values Table: Enthalpy of formation of SiTa2 reported in the literature (9) | Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote | |---:|---|---:|---|---|---|---|---|---| | -55.969 kJ/mol-atom | Si0.3333Ta0.6667 | 1027 | experimental | Method unknown | [Si–Ta](https://data.orchid-project.org/systems/SI-TA.html) | [1] Drouelle 2013; _cites Levine 1969_ [doi](https://doi.org/10.1149/1.2411545) | Table 2, p. 2, row 23; `ORC-GIH62I4VZW.4af807` | | | -52.117 kJ/mol-atom | Si0.3333Ta0.6667 | 2045 | experimental | Kundsen eff. Method | [Si–Ta](https://data.orchid-project.org/systems/SI-TA.html) | [1] Drouelle 2013; _cites Myers 1957_ [doi](https://doi.org/10.1021/ja01560a007) | Table 2, p. 2, row 21; `ORC-345NTR6DDL.069d3c` | | | -56 kJ/mol-atom | Ta2Si | | model | | [Si–Ta](https://data.orchid-project.org/systems/SI-TA.html) | [2] Broz 2013; _cites Storms 1985_ | Table 2, p. 6, row 67; `ORC-NKFHDZU4WA.bf548e` | | | -52.8 kJ/mol-atom | Ta2Si | 0 | model | | [Si–Ta](https://data.orchid-project.org/systems/SI-TA.html) | [2] Broz 2013; _cites Guo 2009_ [doi](https://doi.org/10.1007/s11669-009-9579-x) | Table 2, p. 6, row 68; `ORC-BDQ65JI24R.883df6` | | | -52.1 kJ/mol-atom | Ta2Si | | model | | [Si–Ta](https://data.orchid-project.org/systems/SI-TA.html) | [2] Broz 2013; _cites Gorelkin 1971_ | Table 2, p. 6, row 65; `ORC-VW4YXFKTFU.2997f1` | | | -52.0086 kJ/mol-atom | Si0.3333Ta0.6667 | 298.15 | model | Optimization | [Si–Ta](https://data.orchid-project.org/systems/SI-TA.html) | [1] Drouelle 2013 | Table 2, p. 2, row 22; `ORC-RHDBHMGIWB.818d06` | | | -51 kJ/mol-atom | Si0.3333Ta0.6667 | 298.15 | model | Prediction | [Si–Ta](https://data.orchid-project.org/systems/SI-TA.html) | [1] Drouelle 2013; _cites F 1988_ | Table 2, p. 2, row 20; `ORC-N2WMARA5B6.1878a5` | | | -51 kJ/mol-atom | Ta2Si | | model | | [Si–Ta](https://data.orchid-project.org/systems/SI-TA.html) | [2] Broz 2013; _cites Eremenko 1975_ | Table 2, p. 6, row 66; `ORC-Z6JDBW2ROQ.ccd689` | | | -54.3 kJ/mol-atom | Ta2Si | 0 | unspecified | | [Si–Ta](https://data.orchid-project.org/systems/SI-TA.html) | [2] Broz 2013 | Table 2, p. 6, row 64; `ORC-FBLO4KTD2S.899757` | | ### 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 SiTa2 | Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective | |---:|---|---:|---:|---|---:|---:|---:|---:| | -55.969 | kJ/mol-atom | | 5.000e-5 | 4.1 (experimental_unspecified, cleaned_below_threshold) | | | | 4.1 | | -52.117 | kJ/mol-atom | | 5.000e-4 | 4.2 (kems_vapour, calibrated) | | | | 4.2 | | -56 | kJ/mol-atom | | 0.05 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -52.8 | kJ/mol-atom | | 0.05 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -52.1 | kJ/mol-atom | | 0.05 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -52.0086 | kJ/mol-atom | | 5.000e-8 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -51 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -51 | kJ/mol-atom | | 0.05 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -54.3 | kJ/mol-atom | | 0.05 | 3.5 (unknown, calibrated) | | | | 3.5 | ## 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 SiTa2 | Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical | |---|---|---:|---:|---|---:|---:|---| | Materials Project | mp-aaaaaedb | -51.407 | -0.532797 | I4/mcm | 0.1556 | 0.0016 | no | | OQMD | oqmd-7796 | -53.99 | -0.559564 | I4/mcm | 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. I. Drouelle, C. Servant, Thermodynamic assessment of the Si–Ta system, Journal of Alloys and Compounds 551, 293-299 (2013). [doi:10.1016/j.jallcom.2012.09.148](https://doi.org/10.1016/j.jallcom.2012.09.148) 2. P. Broz, A.U. Khan, H. Niu, X.-Q. Chen, D. Li, J. Vrestal et al., The system Ta–V–Si: Thermodynamic modeling, Journal of Solid State Chemistry 199, 171-180 (2013). [doi:10.1016/j.jssc.2012.12.003](https://doi.org/10.1016/j.jssc.2012.12.003) ## 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/).