AlZr2: enthalpy of formation

36 accepted literature formation-enthalpy value(s) (experimental 1, model 28, DFT 7); experimental median -56.1 kJ/mol-atom (n = 1); Materials Project -34.549 kJ/mol-atom (mp-aaaaaduj); OQMD -34.681 kJ/mol-atom (oqmd-10620).

Systems: Al–Zr

Literature values

Enthalpy of formation of AlZr2 reported in the literature (36)
Value	Phase as printed	T (K)	Class	Method	System	Source	Location
-56.1 kJ/mol-atom ± 3.1	AlZr2	298.15	experimental		Al–Zr	[1] Long 2020 cites Macia 2018	Table 4, p. 7, row 106 report
-48.4 unknown	AlZr2		model	CALPHAD	Al–Zr	[2] Tamim 2018 cites Wang 2001 doi	Table 3, p. 9, row 16 report
-48.4 kJ/mol-atom	Zr2Al		model		Al–Zr	[3] T 2001	Table 2, p. 2, row 4 report
-48.4 kJ/mol-atom	AlZr2	298.15	model	CALPHAD	Al–Zr	[4] Fischer 2015 cites Wang 2001 doi	Table 2, p. 4, row 106 report
-48.358 kJ/mol-atom	AlZr2		model	CALPHAD	Al–Zr	[1] Long 2020 cites Wang 2001 doi	Table 4, p. 7, row 110 report
-46.834 kJ/mol-atom	AlZr2		model		Al–Zr	[1] Long 2020	Table 4, p. 7, row 101 report
-43.266 unknown	AlZr2		model		Al–Zr	[2] Tamim 2018	Table 3, p. 9, row 9 report
-39.798 kJ/mol-atom	AlZr2		model	CALPHAD	Al–Zr	[1] Long 2020 cites Tamim 2018 doi	Table 4, p. 7, row 112 report
-39.798 unknown	AlZr2		model		Al–Zr	[2] Tamim 2018	Table 3, p. 9, row 10 report
-39.15 kJ/mol-atom	AlZr2	298.15	model	CALPHAD	Al–Zr	[4] Fischer 2015 cites Murray 1992 doi	Table 2, p. 4, row 104 report
-39.145 kJ/mol-atom	AlZr2		model	CALPHAD	Al–Zr	[1] Long 2020 cites Murray 1992 doi	Table 4, p. 7, row 109 report
-39.145 unknown	AlZr2		model	CALPHAD	Al–Zr	[2] Tamim 2018 cites Murray 1992 doi	Table 3, p. 9, row 15 report
-37.54 kJ/mol-atom	AlZr2	298.15	model		Al–Zr	[4] Fischer 2015 cites Tao 2015	Table 2, p. 4, row 115 report
-36.75 kJ/mol-atom	AlZr2	298.15	model		Al–Zr	[4] Fischer 2015 cites Ghosh 2005 doi	Table 2, p. 4, row 108 report
-36.25 kJ/mol-atom	AlZr2		model	CALPHAD	Al–Zr	[1] Long 2020 cites Saunders 1986 doi	Table 4, p. 7, row 107 report
-36.25 kJ/mol-atom	AlZr2	1	model		Al–Zr	[5] Saunders 1986	Table 4, p. 8, row 15 report
-36 kJ/mol-atom	AlZr2	298.15	model	CALPHAD	Al–Zr	[4] Fischer 2015	Table 2, p. 4, row 107 report
-35.979 kJ/mol-atom	AlZr2		model	CALPHAD	Al–Zr	[1] Long 2020 cites Fischer 2015 doi	Table 4, p. 7, row 111 report
-34.94 kJ/mol-atom	AlZr2	298.15	model		Al–Zr	[4] Fischer 2015 cites Mihalkovic 2011	Table 2, p. 4, row 110 report
-34.64 kJ/mol-atom	AlZr2	298.15	model		Al–Zr	[4] Fischer 2015 cites Wang 2011 doi	Table 2, p. 4, row 111 report
-34.64 kJ/mol-atom	AlZr2	298.15	model		Al–Zr	[4] Fischer 2015 cites Colinet 2013 doi	Table 2, p. 4, row 113 report
-34.64 kJ/mol-atom	AlZr2	298.15	model		Al–Zr	[4] Fischer 2015 cites Saal 2013 doi	Table 2, p. 4, row 114 report
-34.22 kJ/mol-atom	AlZr2	298.15	model		Al–Zr	[4] Fischer 2015 cites Duan 2014 doi	Table 2, p. 4, row 116 report
-33.77 kJ/mol-atom	AlZr2	298.15	model		Al–Zr	[4] Fischer 2015 cites Yuan 2011 doi	Table 2, p. 4, row 112 report
-33.4 kJ/mol-atom	Zr2Al		model		Al–Zr	[3] T 2001 cites Saunders 1989	Table 2, p. 2, row 3 report
-33.4 unknown	AlZr2		model	CALPHAD	Al–Zr	[2] Tamim 2018 cites Saunders 1988	Table 3, p. 9, row 14 report
-33.38 kJ/mol-atom	AlZr2	298.15	model	CALPHAD	Al–Zr	[4] Fischer 2015 cites Saunders 1989	Table 2, p. 4, row 105 report
-33.375 kJ/mol-atom	AlZr2		model	CALPHAD	Al–Zr	[1] Long 2020 cites Saunders 1989	Table 4, p. 7, row 108 report
-30.43 kJ/mol-atom	AlZr2	298.15	model		Al–Zr	[4] Fischer 2015 cites Zhang 2010 doi	Table 2, p. 4, row 109 report
-36.753 kJ/mol-atom	AlZr2		DFT	Ab-initio	Al–Zr	[1] Long 2020 cites Ghosh 2005 doi	Table 4, p. 7, row 104 report
-36.753 unknown	AlZr2		DFT	ab initio	Al–Zr	[2] Tamim 2018 cites Ghosh 2005 doi	Table 3, p. 9, row 13 report
-34.64 unknown	AlZr2		DFT	ab initio	Al–Zr	[2] Tamim 2018 cites Wang 2011 doi	Table 3, p. 9, row 12 report
-34.64 kJ/mol-atom	AlZr2		DFT	Ab-initio	Al–Zr	[1] Long 2020 cites Wang 2011 doi	Table 4, p. 7, row 103 report
-34.222 unknown	AlZr2		DFT	ab initio	Al–Zr	[2] Tamim 2018 cites Duan 2014 doi	Table 3, p. 9, row 11 report
-34.222 kJ/mol-atom	AlZr2		DFT	Ab-initio	Al–Zr	[1] Long 2020 cites Duan 2013	Table 4, p. 7, row 102 report
-30.434 kJ/mol-atom	AlZr2		DFT	Ab-initio	Al–Zr	[1] Long 2020 cites Zhang 2010 doi	Table 4, p. 7, row 105 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 AlZr2
Value	Unit	Printed	Reading	Method (class, basis)	Effective
-56.1	kJ/mol-atom	3.1	0.05	3.5 (unknown, calibrated)	3.5
-48.4	unknown		0.05	unit 'unknown' not convertible to kJ/mol-atom	unit 'unknown' not convertible to kJ/mol-atom
-48.4	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-48.4	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-48.358	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-46.834	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-43.266	unknown		5.000e-4	unit 'unknown' not convertible to kJ/mol-atom	unit 'unknown' not convertible to kJ/mol-atom
-39.798	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-39.798	unknown		5.000e-4	unit 'unknown' not convertible to kJ/mol-atom	unit 'unknown' not convertible to kJ/mol-atom
-39.15	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-39.145	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-39.145	unknown		5.000e-4	unit 'unknown' not convertible to kJ/mol-atom	unit 'unknown' not convertible to kJ/mol-atom
-37.54	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-36.75	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
-36.25	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-36	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-35.979	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-34.94	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-34.64	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-34.64	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-34.64	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-34.22	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-33.77	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-33.4	kJ/mol-atom		0.05	3.9 (model_calculated, calibrated)	3.9
-33.4	unknown		0.05	unit 'unknown' not convertible to kJ/mol-atom	unit 'unknown' not convertible to kJ/mol-atom
-33.38	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-33.375	kJ/mol-atom		5.000e-4	3.9 (model_calculated, calibrated)	3.9
-30.43	kJ/mol-atom		0.005	3.9 (model_calculated, calibrated)	3.9
-36.753	kJ/mol-atom		5.000e-4	8.395 (dft, calibrated)	8.395
-36.753	unknown		5.000e-4	unit 'unknown' not convertible to kJ/mol-atom	unit 'unknown' not convertible to kJ/mol-atom
-34.64	unknown		0.005	unit 'unknown' not convertible to kJ/mol-atom	unit 'unknown' not convertible to kJ/mol-atom
-34.64	kJ/mol-atom		0.005	8.395 (dft, calibrated)	8.395
-34.222	unknown		5.000e-4	unit 'unknown' not convertible to kJ/mol-atom	unit 'unknown' not convertible to kJ/mol-atom
-34.222	kJ/mol-atom		5.000e-4	8.395 (dft, calibrated)	8.395
-30.434	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 AlZr2
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaaaaduj	-34.549	-0.358074	P6_3/mmc	1.7316	0.0179	no
OQMD	oqmd-10620	-34.681	-0.359445	P63/mmc	1.448	0.015	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

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