Al3Zr5: enthalpy of formation

30 accepted literature formation-enthalpy value(s) (experimental 4, model 22, DFT 4); experimental median -43.5 kJ/mol-atom (n = 4); Materials Project -36.102 kJ/mol-atom (mp-aaaaaytg); OQMD -36.236 kJ/mol-atom (oqmd-10625).

Systems: Al–Zr

Literature values

Enthalpy of formation of Al3Zr5 reported in the literature (30)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-48 kJ/mol-atom	Zr5Al3	298.15	experimental		Al–Zr	[1] T 2001 cites Kematick 1984	Table 2, p. 2, row 5 report
-48 kJ/mol-atom ± 4	Al3Zr5	298.15	experimental		Al–Zr	[2] Long 2020 cites Kematick 1984 doi	Table 4, p. 7, row 94 report
-39 kJ/mol-atom	Al3Zr5	298.15	experimental		Al–Zr	[3] Fischer 2015 cites Kematick 1984 doi	Table 2, p. 4, row 92 report
-38.99 kJ/mol-atom	Al3Zr5	298.15	experimental		Al–Zr	[4] Saunders 1986 cites ref. 36	Table 2, p. 5, row 13 report
-51.5 kJ/mol-atom	Al3Zr5	298.15	model	CALPHAD	Al–Zr	[3] Fischer 2015 cites Wang 2001 doi	Table 2, p. 4, row 95 report
-51.5 kJ/mol-atom	Zr5Al3		model		Al–Zr	[1] T 2001	Table 2, p. 2, row 7 report
-51.484 kJ/mol-atom	Al3Zr5		model	CALPHAD	Al–Zr	[2] Long 2020 cites Wang 2001 doi	Table 4, p. 7, row 98 report
-47.803 kJ/mol-atom	Al3Zr5		model		Al–Zr	[2] Long 2020	Table 4, p. 7, row 89 report
-39.973 kJ/mol-atom	Al3Zr5		model	CALPHAD	Al–Zr	[2] Long 2020 cites Tamim 2018 doi	Table 4, p. 7, row 100 report
-39.806 kJ/mol-atom	Al3Zr5	1	model		Al–Zr	[4] Saunders 1986	Table 4, p. 8, row 14 report
-39.806 kJ/mol-atom	Al3Zr5		model	CALPHAD	Al–Zr	[2] Long 2020 cites Saunders 1986 doi	Table 4, p. 7, row 95 report
-39 kJ/mol-atom	Al3Zr5		model	CALPHAD	Al–Zr	[2] Long 2020 cites Murray 1992 doi	Table 4, p. 7, row 97 report
-39 kJ/mol-atom	Al3Zr5	298.15	model	CALPHAD	Al–Zr	[3] Fischer 2015 cites Murray 1992 doi	Table 2, p. 4, row 93 report
-37.6 kJ/mol-atom	Al3Zr5	298.15	model		Al–Zr	[3] Fischer 2015 cites Ghosh 2005 doi	Table 2, p. 4, row 97 report
-37.11 kJ/mol-atom	Al3Zr5		model		Al–Zr	[4] Saunders 1986	Table 2, p. 5, row 14 report
-36.611 kJ/mol-atom	Al3Zr5		model	CALPHAD	Al–Zr	[2] Long 2020 cites Fischer 2015 doi	Table 4, p. 7, row 99 report
-36.56 kJ/mol-atom	Al3Zr5	298.15	model	CALPHAD	Al–Zr	[3] Fischer 2015	Table 2, p. 4, row 96 report
-36.54 kJ/mol-atom	Al3Zr5	298.15	model		Al–Zr	[3] Fischer 2015 cites Mihalkovic 2011	Table 2, p. 4, row 99 report
-36.28 kJ/mol-atom	Al3Zr5	298.15	model		Al–Zr	[3] Fischer 2015 cites Saal 2013 doi	Table 2, p. 4, row 102 report
-36.25 kJ/mol-atom	Al3Zr5	298.15	model	CALPHAD	Al–Zr	[3] Fischer 2015 cites Saunders 1989	Table 2, p. 4, row 94 report
-36.248 kJ/mol-atom	Al3Zr5		model	CALPHAD	Al–Zr	[2] Long 2020 cites Saunders 1989	Table 4, p. 7, row 96 report
-36.2 kJ/mol-atom	Zr5Al3		model		Al–Zr	[1] T 2001 cites Saunders 1989	Table 2, p. 2, row 6 report
-36.02 kJ/mol-atom	Al3Zr5	298.15	model		Al–Zr	[3] Fischer 2015 cites Wang 2011 doi	Table 2, p. 4, row 100 report
-35.94 kJ/mol-atom	Al3Zr5	298.15	model		Al–Zr	[3] Fischer 2015 cites Colinet 2013 doi	Table 2, p. 4, row 101 report
-35.3 kJ/mol-atom	Al3Zr5	298.15	model		Al–Zr	[3] Fischer 2015 cites Duan 2014 doi	Table 2, p. 4, row 103 report
-33.28 kJ/mol-atom	Al3Zr5	298.15	model		Al–Zr	[3] Fischer 2015 cites Zhang 2010 doi	Table 2, p. 4, row 98 report
-37.599 kJ/mol-atom	Al3Zr5		DFT	Ab-initio	Al–Zr	[2] Long 2020 cites Ghosh 2005 doi	Table 4, p. 7, row 92 report
-36.02 kJ/mol-atom	Al3Zr5		DFT	Ab-initio	Al–Zr	[2] Long 2020 cites Wang 2011 doi	Table 4, p. 7, row 91 report
-35.308 kJ/mol-atom	Al3Zr5		DFT	Ab-initio	Al–Zr	[2] Long 2020 cites Duan 2013	Table 4, p. 7, row 90 report
-33.283 kJ/mol-atom	Al3Zr5		DFT	Ab-initio	Al–Zr	[2] Long 2020 cites Zhang 2010 doi	Table 4, p. 7, row 93 report

Uncertainty budget

Components kept separate, in the value's unit (literature SCHEMA.md, 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.

Uncertainty budget of the literature values of Al3Zr5
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-48	kJ/mol-atom		0.5	3.5 (unknown, calibrated)	3.5
-48	kJ/mol-atom	4	0.05	3.5 (unknown, calibrated)	4
-39	kJ/mol-atom		0.05	3.5 (unknown, calibrated)	3.5
-38.99	kJ/mol-atom		0.005	3.5 (unknown, calibrated)	3.5
-51.5	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-51.5	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-51.484	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-47.803	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-39.973	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-39.806	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-39.806	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-39	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-39	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-37.6	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-37.11	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-36.611	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-36.56	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-36.54	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-36.28	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-36.25	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-36.248	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-36.2	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-36.02	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-35.94	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-35.3	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-33.28	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-37.599	kJ/mol-atom		5.000e-4	8.395 (dft, calibrated)	8.395
-36.02	kJ/mol-atom		0.005	8.395 (dft, calibrated)	8.395
-35.308	kJ/mol-atom		5.000e-4	8.395 (dft, calibrated)	8.395
-33.283	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.

DFT formation energy of Al3Zr5
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaaytg	-36.102	-0.374173	I4/mcm	3.7342	0.0387	no
OQMD	oqmd-10625	-36.236	-0.375559	I4/mcm	3.5181	0.0365	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 (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 (CC BY 4.0);

Sources

T. Wang, Z. Jin, J.-C. Zhao, J. Phase Equilib., 22, 544-51(2001). doi:10.1007/s12385-001-0072-4
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
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
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

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). doi: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). doi: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). doi: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.

@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}
}