# Ca5Sb3: enthalpy of formation > Enthalpy of formation of Ca5Sb3: 6 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID. HTML: https://data.orchid-project.org/compounds/Ca5Sb3.html · Markdown: https://data.orchid-project.org/compounds/Ca5Sb3.md 6 accepted literature formation-enthalpy value(s) (experimental 4, model 1, DFT 1); experimental median -86 kJ/mol-atom (n = 1); Materials Project -102.076 kJ/mol-atom (mp-aaaaazzo); OQMD -96.307 kJ/mol-atom (oqmd-113707). Systems: [Ca–Sb](https://data.orchid-project.org/systems/CA-SB.html) ## Literature values Table: Enthalpy of formation of Ca5Sb3 reported in the literature (6) | Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote | |---:|---|---:|---|---|---|---|---|---| | -112 unspecified ± 5 | Ca5Sb3 | 1100.15 | experimental | direct reaction calorimetry | [Ca–Sb](https://data.orchid-project.org/systems/CA-SB.html) | [1] Qin 2015; _cites Bouhajib 1990_ | p. 3; `ORC-ZGAQKA2TAI.4a8e93` | “Bouhajib \[23,24\] reported the enthalpies of formation of Ca5Sb3 and Ca11Sb10 at 827 °C to be -112 75 and -96 75 kJ/ mole-atoms, respectively.” | | -96 per mol-atom ± 5 | Ca5Sb3 | 1100 | experimental | | [Ca–Sb](https://data.orchid-project.org/systems/CA-SB.html) | [1] Qin 2015; _cites Bouhajib 1990_ | Table 3, p. 3, row 10; `ORC-JQ3IPKN4RW` | | | -86 kJ/mol-atom ± 6 | Ca5Sb3 | 1078 | experimental | | [Ca–Sb](https://data.orchid-project.org/systems/CA-SB.html) | [1] Qin 2015; _cites Bouhajib 1999_ [doi](https://doi.org/10.1515/htmp.1999.18.3.151) | Table 3, p. 3, row 9; `ORC-JMPRIJBETK.134036` | | | -86 per mol-atom ± 6 | Ca5Sb3 | 1078 | experimental | | [Ca–Sb](https://data.orchid-project.org/systems/CA-SB.html) | [1] Qin 2015; _cites Bouhajib 1999_ [doi](https://doi.org/10.1515/htmp.1999.18.3.151) | Table 3, p. 3, row 9; `ORC-JMPRIJBETK.faf9b2` | | | -84.44 kJ/mol-atom | Ca5Sb3 | 298.15 | model | | [Ca–Sb](https://data.orchid-project.org/systems/CA-SB.html) | [1] Qin 2015 | Table 3, p. 3, row 12; `ORC-3WIAQZRI4Z` | | | -96.14 kJ/mol-atom | Ca5Sb3 | 0 | DFT | | [Ca–Sb](https://data.orchid-project.org/systems/CA-SB.html) | [1] Qin 2015 | Table 3, p. 3, row 11; `ORC-D5OBI4CF5M` | | ### 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 Ca5Sb3 | Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective | |---:|---|---:|---:|---|---:|---:|---:|---:| | -112 | unspecified | 5 | 0.05 | unit 'unspecified' not convertible to kJ/mol-atom | | | | 5 | | -96 | per mol-atom | 5 | 0.5 | unit 'per mol-atom' not convertible to kJ/mol-atom | | | | 5 | | -86 | kJ/mol-atom | 6 | 0.5 | 3.5 (unknown, calibrated) | | | | 6 | | -86 | per mol-atom | 6 | 0.5 | unit 'per mol-atom' not convertible to kJ/mol-atom | | | | 6 | | -84.44 | kJ/mol-atom | | 0.005 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -96.14 | kJ/mol-atom | | 0.005 | 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 Ca5Sb3 | Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical | |---|---|---:|---:|---|---:|---:|---| | Materials Project | mp-aaaaazzo | -102.076 | -1.05794 | Pnma | 0 | 0 | no | | OQMD | oqmd-113707 | -96.307 | -0.998152 | P63/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. Song Qin, Shuhong Liu, Cong Zhang, Jinghua Xin, Yao Wang, Yong Du, Thermodynamic modeling of the Ca–In and Ca–Sb systems supported with first-principles calculations, Calphad 48, 35-42 (2015). [doi:10.1016/j.calphad.2014.10.008](https://doi.org/10.1016/j.calphad.2014.10.008) ## 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/).