# AuCe: enthalpy of formation

> Enthalpy of formation of AuCe: 14 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID.

HTML: https://data.orchid-project.org/compounds/AuCe.html · Markdown: https://data.orchid-project.org/compounds/AuCe.md

14 accepted literature formation-enthalpy value(s) (experimental 5, model 5, DFT 4); experimental median -74 kJ/mol-atom (n = 5); Materials Project -61.985 kJ/mol-atom (mp-aaacfybf); OQMD -75.308 kJ/mol-atom (oqmd-28133).

Systems: [Au–Ce](https://data.orchid-project.org/systems/AU-CE.html)

## Literature values

Table: Enthalpy of formation of AuCe reported in the literature (14)

| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---:|---|---:|---|---|---|---|---|---|
| -76.2 kJ/mol-atom ± 1.9 | αCeAu | 298.15 | experimental | Calorimetry | [Au–Ce](https://data.orchid-project.org/systems/AU-CE.html) | [1] Moustaine 2016; _cites Janghorban 1994_ | Table 2, p. 3, row 8; `ORC-FAAZ6UT4FO` |  |
| -75.2 kJ/mol-atom ± 1.4 | αCeAu | 1123 | experimental | Calorimetry | [Au–Ce](https://data.orchid-project.org/systems/AU-CE.html) | [1] Moustaine 2016; _cites Janghorban 1994_ | Table 2, p. 3, row 7; `ORC-EYZKHB5PF6` |  |
| -74 kJ/mol-atom ± 1 | αCeAu | 1123 | experimental | Calorimetry | [Au–Ce](https://data.orchid-project.org/systems/AU-CE.html) | [1] Moustaine 2016; _cites LomelloeTafin 2006_ | Table 2, p. 3, row 5; `ORC-S6R7TXL4GL` |  |
| -62.8 kJ/mol-atom ± 4.2 | αCeAu | 298.15 | experimental | Calorimetry | [Au–Ce](https://data.orchid-project.org/systems/AU-CE.html) | [1] Moustaine 2016; _cites Fitzner 1993_ [doi](https://doi.org/10.1007/bf02657857) | Table 2, p. 3, row 9; `ORC-C37C5PYFBB` |  |
| -62.8 kJ/mol-atom ± 4.2 | αAuCe | 298.15 | experimental | calorimetry | [Au–Ce](https://data.orchid-project.org/systems/AU-CE.html) | [2] Dong 2013; _cites Fitzner 1993_ | Table 4, p. 4, row 6; `ORC-NI6RI3T7HM.c26ff9` |  |
| -79 kJ/mol-atom | βCeAu | 298.15 | model | Optimization | [Au–Ce](https://data.orchid-project.org/systems/AU-CE.html) | [1] Moustaine 2016 | Table 2, p. 3, row 14; `ORC-BGNX57I5U5.4fc311` |  |
| -78.6 kJ/mol-atom | αCeAu | 298.15 | model | Optimization | [Au–Ce](https://data.orchid-project.org/systems/AU-CE.html) | [1] Moustaine 2016 | Table 2, p. 3, row 11; `ORC-XXBF3XDCEJ.b4c708` |  |
| -76.02 kJ/mol-atom | αAuCe | 289 | model |  | [Au–Ce](https://data.orchid-project.org/systems/AU-CE.html) | [2] Dong 2013 | Table 4, p. 4, row 7; `ORC-JIP2AIABXI.caab2e` |  |
| -76.02 kJ/mol-atom | αCeAu | 298.15 | model | Optimization | [Au–Ce](https://data.orchid-project.org/systems/AU-CE.html) | [1] Moustaine 2016; _cites Dong 2013_ [doi](https://doi.org/10.1016/j.calphad.2013.07.013) | Table 2, p. 3, row 10; `ORC-WDARYK2CEP.109899` |  |
| -75.7 kJ/mol-atom | βCeAu | 298.15 | model | Optimization | [Au–Ce](https://data.orchid-project.org/systems/AU-CE.html) | [1] Moustaine 2016; _cites Dong 2013_ [doi](https://doi.org/10.1016/j.calphad.2013.07.013) | Table 2, p. 3, row 13; `ORC-Q2DAWAVRHE.05cf25` |  |
| -75.36 kJ/mol-atom | αAuCe | 0 | DFT |  | [Au–Ce](https://data.orchid-project.org/systems/AU-CE.html) | [2] Dong 2013 | Table 4, p. 4, row 5; `ORC-JTTISQ65F3.427862` |  |
| -75.36 kJ/mol-atom | αCeAu | 298.15 | DFT | ab initio | [Au–Ce](https://data.orchid-project.org/systems/AU-CE.html) | [1] Moustaine 2016; _cites Blo_ | Table 2, p. 3, row 6; `ORC-KI6DB4ZQSO` |  |
| -74.71 kJ/mol-atom | βAuCe | 0 | DFT |  | [Au–Ce](https://data.orchid-project.org/systems/AU-CE.html) | [2] Dong 2013 | Table 4, p. 4, row 4; `ORC-LRZ7JGSTYI.f7e67c` |  |
| -74.71 kJ/mol-atom | βCeAu | 298.15 | DFT | ab initio | [Au–Ce](https://data.orchid-project.org/systems/AU-CE.html) | [1] Moustaine 2016; _cites Blo_ | Table 2, p. 3, row 12; `ORC-VDSEVXOHKO` |  |

### 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 AuCe

| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---:|---|---:|---:|---|---:|---:|---:|---:|
| -76.2 | kJ/mol-atom | 1.9 | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) |  |  |  | 3.2 |
| -75.2 | kJ/mol-atom | 1.4 | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) |  |  |  | 3.2 |
| -74 | kJ/mol-atom | 1 | 0.5 | 3.2 (solution_reaction_calorimetry, calibrated) |  |  |  | 3.2 |
| -62.8 | kJ/mol-atom | 4.2 | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) |  |  |  | 4.2 |
| -62.8 | kJ/mol-atom | 4.2 | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) |  |  |  | 4.2 |
| -79 | kJ/mol-atom |  | 0.5 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -78.6 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -76.02 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -76.02 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -75.7 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -75.36 | kJ/mol-atom |  | 0.005 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -75.36 | kJ/mol-atom |  | 0.005 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -74.71 | kJ/mol-atom |  | 0.005 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -74.71 | kJ/mol-atom |  | 0.005 | 8.395 (dft, calibrated) |  |  |  | 8.395 |

## 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 AuCe

| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---:|---:|---|---:|---:|---|
| Materials Project | mp-aaacfybf | -61.985 | -0.642431 | Cmcm | 0 | 0 | no |
| Materials Project | mp-aaacgizc | -61.504 | -0.63745 | Pnma | 0.4806 | 0.005 | no |
| OQMD | oqmd-28133 | -75.308 | -0.78052 | Pnma | 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. D. Moustaine, K. Mahdouk, Thermodynamic reassessment of the cerium gold binary system, Journal of Alloys and Compounds 683, 599-609 (2016). [doi:10.1016/j.jallcom.2016.05.116](https://doi.org/10.1016/j.jallcom.2016.05.116)
2. H.Q. Dong, X.M. Tao, T. Laurila, V. Vuorinen, M. Paulasto-Kröckel, Thermodynamic modeling of Au–Ce–Sn ternary system, Calphad 42, 38-50 (2013). [doi:10.1016/j.calphad.2013.07.013](https://doi.org/10.1016/j.calphad.2013.07.013)

## 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=\<id>, carrying only the record id, source and value; [how to contribute](https://orchid-project.org/contribute/).