# Bi4Se3: enthalpy of formation > Enthalpy of formation of Bi4Se3: 5 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID. HTML: https://data.orchid-project.org/compounds/Bi4Se3.html · Markdown: https://data.orchid-project.org/compounds/Bi4Se3.md 5 accepted literature formation-enthalpy value(s) (experimental 1, model 1, DFT 3); experimental median -27.685 kJ/mol-atom (n = 1); Materials Project -45.563 kJ/mol-atom (mp-aaaabovv); OQMD -26.325 kJ/mol-atom (oqmd-3871). Systems: [Bi–Se](https://data.orchid-project.org/systems/BI-SE.html) ## Literature values Table: Enthalpy of formation of Bi4Se3 reported in the literature (5) | Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote | |---:|---|---:|---|---|---|---|---|---| | -27.685 kJ/mol-atom | Bi4Se3 | 298.15 | experimental | EMF | [Bi–Se](https://data.orchid-project.org/systems/BI-SE.html) | [1] Zhou 2024; _cites Hasanova 2021_ [doi](https://doi.org/10.1007/s11837-021-04621-1) | Table 3, p. 5, row 83; `ORC-4I5SXKRJG3` | | | -27.691 kJ/mol-atom | Bi4Se3 | 298.15 | model | CALPHAD | [Bi–Se](https://data.orchid-project.org/systems/BI-SE.html) | [1] Zhou 2024 | Table 3, p. 5, row 87; `ORC-IXCB3J36C6` | | | -48.34 kJ/mol-atom | Bi4Se3 | 0 | DFT | First-principles | [Bi–Se](https://data.orchid-project.org/systems/BI-SE.html) | [1] Zhou 2024; _cites Jain 2013_ [doi](https://doi.org/10.1063/1.4812323) | Table 3, p. 5, row 84; `ORC-QMDE45RVPQ` | | | -28.856 kJ/mol-atom | Bi4Se3 | 0 | DFT | First-principles | [Bi–Se](https://data.orchid-project.org/systems/BI-SE.html) | [1] Zhou 2024 | Table 3, p. 5, row 86; `ORC-6AP3XAROO2` | | | -26.341 kJ/mol-atom | Bi4Se3 | 0 | DFT | First-principles | [Bi–Se](https://data.orchid-project.org/systems/BI-SE.html) | [1] Zhou 2024; _cites Saal 2013_ [doi](https://doi.org/10.1007/s11837-013-0755-4) | Table 3, p. 5, row 85; `ORC-ZHRALGFAUO` | | ### 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 Bi4Se3 | Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective | |---:|---|---:|---:|---|---:|---:|---:|---:| | -27.685 | kJ/mol-atom | | 5.000e-5 | 4.6 (emf, cleaned_below_threshold) | | | | 4.6 | | -27.691 | kJ/mol-atom | | 5.000e-5 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -48.34 | kJ/mol-atom | | 5.000e-5 | 9.966 (dft, calibrated) | | | | 9.966 | | -28.856 | kJ/mol-atom | | 5.000e-5 | 9.966 (dft, calibrated) | | | | 9.966 | | -26.341 | kJ/mol-atom | | 5.000e-5 | 9.966 (dft, calibrated) | | | | 9.966 | ## 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 Bi4Se3 | Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical | |---|---|---:|---:|---|---:|---:|---| | Materials Project | mp-aaaabovv | -45.563 | -0.472229 | R-3m | 0.5721 | 0.0059 | no | | OQMD | oqmd-3871 | -26.325 | -0.272838 | R-3m | 0.3811 | 0.0039 | 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. Jiaqiang Zhou, Jiong Wang, Biao Hu, Dongyu Cui, Thermodynamic Modeling of the Bi-Se and Bi-Te Binary Systems, J. Phase Equilib. Diffus. 45, 89-113 (2024). [doi:10.1007/s11669-024-01093-z](https://doi.org/10.1007/s11669-024-01093-z) ## 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/).