# Al4Zr5: enthalpy of formation

> Enthalpy of formation of Al4Zr5: 39 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID.

HTML: https://data.orchid-project.org/compounds/Al4Zr5.html · Markdown: https://data.orchid-project.org/compounds/Al4Zr5.md

39 accepted literature formation-enthalpy value(s) (experimental 5, model 27, DFT 7); experimental median -47.8 kJ/mol-atom (n = 4); Materials Project -40.375 kJ/mol-atom (mp-aaabgmiw); OQMD -40.389 kJ/mol-atom (oqmd-27980).

Systems: [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html)

## Literature values

Table: Enthalpy of formation of Al4Zr5 reported in the literature (39)

| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---:|---|---:|---|---|---|---|---|---|
| -52 kJ/mol-atom ± 4 | Al4Zr5 | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Kematick 1984_ [doi](https://doi.org/10.1016/0022-4596%2884%2990150-6) | Table 4, p. 7, row 61; `ORC-DQDZRZ4GOQ.95bb34` |  |
| -52 unknown ± 4 | Al4Zr5 | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018; _cites Kematick 1984_ [doi](https://doi.org/10.1016/0022-4596%2884%2990150-6) | Table 3, p. 9, row 46; `ORC-FVV2CVTZMV.3e34f4` |  |
| -52 kJ/mol-atom | Zr5Al4 | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] T 2001; _cites Kematick 1984_ | Table 2, p. 2, row 12; `ORC-X2TETG443P` |  |
| -43.6 kJ/mol-atom | Al4Zr5 | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Saunders 1986; _cites ref. 36_ | Table 2, p. 5, row 9; `ORC-BU2ZTSUJSD.32445a` |  |
| -43.59 kJ/mol-atom | Al4Zr5 | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [5] Fischer 2015; _cites Kematick 1984_ [doi](https://doi.org/10.1016/0022-4596%2884%2990150-6) | Table 2, p. 4, row 58; `ORC-WQTAQURWL4` |  |
| -55.424 kJ/mol-atom | Al4Zr5 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Wang 2001_ [doi](https://doi.org/10.1007/s11669-001-0072-4) | Table 4, p. 7, row 65; `ORC-6I27RAZYQT.f649e7` |  |
| -55.4 kJ/mol-atom | Zr5Al4 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] T 2001 | Table 2, p. 2, row 14; `ORC-OCXHXSL6CF` |  |
| -55.4 unknown | Al4Zr5 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018; _cites Wang 2001_ [doi](https://doi.org/10.1007/s11669-001-0072-4) | Table 3, p. 9, row 49; `ORC-PCQIH2NBY7.8ee3f5` |  |
| -55.4 kJ/mol-atom | Al4Zr5 | 298.15 | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [5] Fischer 2015; _cites Wang 2001_ [doi](https://doi.org/10.1007/s11669-001-0072-4) | Table 2, p. 4, row 61; `ORC-VGW3OFPGYP` |  |
| -49.419 kJ/mol-atom | Al4Zr5 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020 | Table 4, p. 7, row 56; `ORC-Z6AJBYOYU5.daed4d` |  |
| -45.597 kJ/mol-atom | Al4Zr5 | 1 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Saunders 1986 | Table 4, p. 8, row 12; `ORC-AFGM23IING.249116` |  |
| -45.597 kJ/mol-atom | Al4Zr5 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Saunders 1986_ [doi](https://doi.org/10.1179/mst.1986.2.6.520) | Table 4, p. 7, row 62; `ORC-ODX4GDB7R3.6fe02f` |  |
| -43.717 unknown | Al4Zr5 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018 | Table 3, p. 9, row 41; `ORC-KNV3N2MOGH.184c82` |  |
| -43.2 kJ/mol-atom | Al4Zr5 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Saunders 1986 | Table 2, p. 5, row 10; `ORC-CKQZQDTLMY.0773d4` |  |
| -43.13 kJ/mol-atom | Al4Zr5 | 298.15 | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [5] Fischer 2015; _cites Murray 1992_ [doi](https://doi.org/10.1007/bf02667556) | Table 2, p. 4, row 59; `ORC-OWP44KS3G3` |  |
| -43.127 kJ/mol-atom | Al4Zr5 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Murray 1992_ [doi](https://doi.org/10.1007/bf02667556) | Table 4, p. 7, row 64; `ORC-BPKATMZZCU.ba4155` |  |
| -43.127 unknown | Al4Zr5 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018; _cites Murray 1992_ [doi](https://doi.org/10.1007/bf02667556) | Table 3, p. 9, row 48; `ORC-U2LKZ4OW5K.247725` |  |
| -42 kJ/mol-atom | Al4Zr5 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [5] Fischer 2015; _cites Ghosh 2005_ [doi](https://doi.org/10.1016/j.actamat.2005.03.028) | Table 2, p. 4, row 63; `ORC-INRLQVB7LQ` |  |
| -41.371 kJ/mol-atom | Al4Zr5 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Tamim 2018_ [doi](https://doi.org/10.1007/s10973-017-6635-3) | Table 4, p. 7, row 67; `ORC-7NDOGSOXV2.3244a6` |  |
| -41.371 unknown | Al4Zr5 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018 | Table 3, p. 9, row 42; `ORC-F43Y63LJSJ.037d2d` |  |
| -41 kJ/mol-atom | Al4Zr5 | 298.15 | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [5] Fischer 2015; _cites Saunders 1989_ | Table 2, p. 4, row 60; `ORC-37NST376ZO` |  |
| -41 kJ/mol-atom | Zr5Al4 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] T 2001; _cites Saunders 1989_ | Table 2, p. 2, row 13; `ORC-DJIEX4AQ5I` |  |
| -41 unknown | Al4Zr5 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018; _cites Saunders 1988_ | Table 3, p. 9, row 47; `ORC-U5BQYPZDS3.0defad` |  |
| -41 kJ/mol-atom | Al4Zr5 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Saunders 1989_ | Table 4, p. 7, row 63; `ORC-W5BM7AVUOQ.4acb47` |  |
| -40.5 kJ/mol-atom | Al4Zr5 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [5] Fischer 2015; _cites Mihalkovic 2011_ | Table 2, p. 4, row 65; `ORC-4PBOSYJ7ZW` |  |
| -40.43 kJ/mol-atom | Al4Zr5 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [5] Fischer 2015; _cites Saal 2013_ [doi](https://doi.org/10.1007/s11837-013-0755-4) | Table 2, p. 4, row 68; `ORC-45QAZT7RRC` |  |
| -40.35 kJ/mol-atom | Al4Zr5 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [5] Fischer 2015; _cites Colinet 2013_ [doi](https://doi.org/10.1016/j.jssc.2013.07.017) | Table 2, p. 4, row 67; `ORC-ODFMV6VCWD` |  |
| -40.18 kJ/mol-atom | Al4Zr5 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [5] Fischer 2015; _cites Duan 2014_ [doi](https://doi.org/10.1016/j.jallcom.2013.12.079) | Table 2, p. 4, row 69; `ORC-7OG3JRTGMY` |  |
| -40.06 kJ/mol-atom | Al4Zr5 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [5] Fischer 2015; _cites Wang 2011_ [doi](https://doi.org/10.1016/j.calphad.2011.09.009) | Table 2, p. 4, row 66; `ORC-N5LKWTFRYP` |  |
| -38.725 kJ/mol-atom | Al4Zr5 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Fischer 2015_ [doi](https://doi.org/10.1007/s11669-015-0398-y) | Table 4, p. 7, row 66; `ORC-MDUCBVVRVT.9e3784` |  |
| -38.66 kJ/mol-atom | Al4Zr5 | 298.15 | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [5] Fischer 2015 | Table 2, p. 4, row 62; `ORC-JRH2U4L74M` |  |
| -35.21 kJ/mol-atom | Al4Zr5 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [5] Fischer 2015; _cites Zhang 2010_ [doi](https://doi.org/10.1557/jmr.2010.0227) | Table 2, p. 4, row 64; `ORC-D7OJIE2H5Z` |  |
| -42.002 kJ/mol-atom | Al4Zr5 |  | DFT | Ab-initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Ghosh 2005_ [doi](https://doi.org/10.1016/j.actamat.2005.03.028) | Table 4, p. 7, row 59; `ORC-OCFFCVSJRV.626abf` |  |
| -42.002 unknown | Al4Zr5 |  | DFT | ab initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018; _cites Ghosh 2005_ [doi](https://doi.org/10.1016/j.actamat.2005.03.028) | Table 3, p. 9, row 45; `ORC-VKGPHQA2HS.0633d9` |  |
| -40.175 unknown | Al4Zr5 |  | DFT | ab initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018; _cites Duan 2014_ [doi](https://doi.org/10.1016/j.jallcom.2013.12.079) | Table 3, p. 9, row 43; `ORC-A3HIUE2OZ5.25e550` |  |
| -40.175 kJ/mol-atom | Al4Zr5 |  | DFT | Ab-initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Duan 2013_ | Table 4, p. 7, row 57; `ORC-BZSWUXUC6A.c13832` |  |
| -40.06 kJ/mol-atom | Al4Zr5 |  | DFT | Ab-initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Wang 2011_ [doi](https://doi.org/10.1016/j.calphad.2011.09.009) | Table 4, p. 7, row 58; `ORC-BTVDPU6MOD.4617c9` |  |
| -40.06 unknown | Al4Zr5 |  | DFT | ab initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018; _cites Wang 2011_ [doi](https://doi.org/10.1016/j.calphad.2011.09.009) | Table 3, p. 9, row 44; `ORC-EPCFBGN5VQ.14df98` |  |
| -35.208 kJ/mol-atom | Al4Zr5 |  | DFT | Ab-initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Zhang 2010_ [doi](https://doi.org/10.1557/jmr.2010.0227) | Table 4, p. 7, row 60; `ORC-UBMLEPFSK6.257cd3` |  |

### 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 Al4Zr5

| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---:|---|---:|---:|---|---:|---:|---:|---:|
| -52 | kJ/mol-atom | 4 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 4 |
| -52 | unknown | 4 | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | 4 |
| -52 | kJ/mol-atom |  | 0.5 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -43.6 | kJ/mol-atom |  | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -43.59 | kJ/mol-atom |  | 0.005 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -55.424 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -55.4 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -55.4 | unknown |  | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -55.4 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -49.419 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -45.597 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -45.597 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -43.717 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -43.2 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -43.13 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -43.127 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -43.127 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -42 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -41.371 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -41.371 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -41 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -41 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -41 | unknown |  | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -41 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -40.5 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -40.43 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -40.35 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -40.18 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -40.06 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -38.725 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -38.66 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -35.21 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -42.002 | kJ/mol-atom |  | 5.000e-4 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -42.002 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -40.175 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -40.175 | kJ/mol-atom |  | 5.000e-4 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -40.06 | kJ/mol-atom |  | 0.005 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -40.06 | unknown |  | 0.005 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -35.208 | kJ/mol-atom |  | 5.000e-4 | 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 Al4Zr5

| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---:|---:|---|---:|---:|---|
| Materials Project | mp-aaabgmiw | -40.375 | -0.418458 | P6_3/mcm | 4.5795 | 0.0475 | no |
| OQMD | oqmd-27980 | -40.389 | -0.418601 | P63/mcm | 4.5681 | 0.0473 | 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. Zhaohui Long, Dongyu Cui, Hongxing Hu, Zhi Li, Fucheng Yin, Touwen Fan, Thermodynamic Modeling of the Al-Li-Zr Ternary System, J. Phase Equilib. Diffus. 41, 623-641 (2020). [doi:10.1007/s11669-020-00827-z](https://doi.org/10.1007/s11669-020-00827-z)
2. Rkia Tamim, Kamal Mahdouk, Thermodynamic reassessment of the Al–Zr binary system, J Therm Anal Calorim 131, 1187-1200 (2018). [doi:10.1007/s10973-017-6635-3](https://doi.org/10.1007/s10973-017-6635-3)
3. T. Wang, Z. Jin, J.-C. Zhao, J. Phase Equilib., 22, 544-51(2001). [doi:10.1007/s12385-001-0072-4](https://doi.org/10.1007/s12385-001-0072-4)
4. N. Saunders, V. G. Rivlin, Thermodynamic characterization of Al–Cr, Al–Zr, and Al–Cr–Zr alloy systems, Materials Science and Technology 2, 520-527 (1986). [doi:10.1179/mst.1986.2.6.520](https://doi.org/10.1179/mst.1986.2.6.520)
5. Evelyne Fischer, Catherine Colinet, An Updated Thermodynamic Modeling of the Al-Zr System, J. Phase Equilib. Diffus. 36, 404-413 (2015). [doi:10.1007/s11669-015-0398-y](https://doi.org/10.1007/s11669-015-0398-y)

## 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/).