Sm3Ti: enthalpy of formation

6 accepted literature formation-enthalpy value(s) (DFT 5, unspecified 1); Materials Project 23.099 kJ/mol-atom (mp-aaacdipi); OQMD 19.47 kJ/mol-atom (oqmd-320604).

Systems: Sm–Ti

Literature values

Enthalpy of formation of Sm3Ti reported in the literature (6)
Value	Phase as printed	Class	Method	System	Source	Location
21.825 kJ/mol-atom	L1₂ Sm₃Ti	DFT	DFT	Sm–Ti	[1] Saengdeejing 2021	Table 1, p. 5, row 24 report
22.2013 kJ/mol-atom	I4/mmm Sm₃Ti	DFT	DFT	Sm–Ti	[1] Saengdeejing 2021	Table 1, p. 5, row 36 report
22.2109 kJ/mol-atom	D0₂₂ Sm₃Ti	DFT	DFT	Sm–Ti	[1] Saengdeejing 2021	Table 1, p. 5, row 26 report
28.4149 kJ/mol-atom	D0₂₃ Sm₃Ti	DFT	DFT	Sm–Ti	[1] Saengdeejing 2021	Table 1, p. 5, row 28 report
31.5121 kJ/mol-atom	D0₃ Sm₃Ti	DFT	DFT	Sm–Ti	[1] Saengdeejing 2021	Table 1, p. 5, row 34 report
12.7457 kJ/mol-atom	Sm₃Ti	unspecified		Sm–Ti	[1] Saengdeejing 2021	Table 2, p. 13, row 1 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 Sm3Ti
Value	Unit	Reading	Method (class, basis)	Effective
21.825	kJ/mol-atom	0.004824	8.395 (dft, calibrated)	8.395
22.2013	kJ/mol-atom	0.004824	8.395 (dft, calibrated)	8.395
22.2109	kJ/mol-atom	0.004824	8.395 (dft, calibrated)	8.395
28.4149	kJ/mol-atom	0.004824	8.395 (dft, calibrated)	8.395
31.5121	kJ/mol-atom	0.004824	8.395 (dft, calibrated)	8.395
12.7457	kJ/mol-atom	0.004824	3.5 (unknown, calibrated)	3.5

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 Sm3Ti
Source	Entry	kJ/mol-atom	eV/atom	Space group	E above hull (kJ/mol-atom)	E above hull (eV/atom)	Theoretical
Materials Project	mp-aaacdipi	23.099	0.239409	I4/mmm	23.0993	0.2394	yes
OQMD	oqmd-320604	19.47	0.201788	P63/mmc	19.4695	0.2018	yes

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

Arkapol Saengdeejing, Ying Chen, Osamu Takeda, Masanori Enoki, Satoshi Sugimoto, Hiroshi Ohtani et al., Sm–Ti binary thermodynamic database and phase diagram, Calphad 75, 102357 (2021). doi:10.1016/j.calphad.2021.102357

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}
}