Sm–Ti system

33 accepted literature values from 1 paper(s) (model 5, DFT 21, unspecified 7); 1 calculated phase diagram(s). 1 further extracted value(s) not accepted by the reader-agreement checks are only in the JSON/CSV.

Data: JSON · CSV · interactive explorer · interactive phase diagram · phases (5) · papers (bibliography) · Markdown

Accepted values by evidence class
Evidence class	Values
model	5
DFT	21
unspecified	7

Accepted values by property group
Property group	Values
invariant reaction	5
formation	28

Calculated phase diagrams

Binary phase diagrams calculated with pycalphad 0.11.2 from the SGTE binary collection (Hallstedt 2025, CC BY 4.0). Evidence class: model.

Assessments with a calculated phase diagram
TDB file	Assessment	SHA-256	Links
SmTi-21Sae.tdb	A. Saengdeejing, Y. Chen, O. Takeda, M. Enoki, S. Sugimoto, H. Ohtani, A. Taichi, Calphad, 75, 102357(2021). doi:10.1016/j.calphad.2021.102357	`d33873229a2fab02cbcc8211cb768befce817608ae4bcb86ba52477d8e3b419a`	viewer · TDB · JSON

Calculated three-phase invariants (model, mole fraction of the second component)
TDB file	T (K)	Phases at the invariant
SmTi-21Sae.tdb	1877.72	LIQUID (x(Ti) 0.129) + LIQUID#2 (x(Ti) 0.95271) + BCC_A2 (x(Ti) 0.98951)
SmTi-21Sae.tdb	1309.39	BCC_A2 (x(Ti) 7.300e-4) + LIQUID (x(Ti) 0.02162) + BCC_A2#2 (x(Ti) 0.99426)
SmTi-21Sae.tdb	1193.54	HCP_A3 (x(Ti) 4.000e-5) + BCC_A2#2 (x(Ti) 4.100e-4) + BCC_A2 (x(Ti) 0.99576)
SmTi-21Sae.tdb	1193.54	HCP_A3 (x(Ti) 4.000e-5) + BCC_A2 (x(Ti) 4.100e-4) + BCC_A2#2 (x(Ti) 0.99576)
SmTi-21Sae.tdb	1146.55	HCP_A3#2 (x(Ti) 2.000e-5) + BCC_A2 (x(Ti) 0.99636) + HCP_A3 (x(Ti) 0.99961)
SmTi-21Sae.tdb	1146.55	HCP_A3 (x(Ti) 2.000e-5) + BCC_A2 (x(Ti) 0.99636) + HCP_A3#2 (x(Ti) 0.99961)
SmTi-21Sae.tdb	1013.24	HCP_A3 (x(Ti) 1.000e-5) + RHOMB_C19 (x(Ti) 6.000e-5) + HCP_A3#2 (x(Ti) 0.99987)
SmTi-21Sae.tdb	1013.24	HCP_A3 (x(Ti) 1.000e-5) + RHOMB_C19 (x(Ti) 6.000e-5) + HCP_A3#2 (x(Ti) 0.99987)
SmTi-21Sae.tdb	1013.24	HCP_A3 (x(Ti) 1.000e-5) + RHOMB_C19 (x(Ti) 6.000e-5) + HCP_A3#2 (x(Ti) 0.99987)
SmTi-21Sae.tdb	1013.24	HCP_A3#2 (x(Ti) 1.000e-5) + RHOMB_C19 (x(Ti) 6.000e-5) + HCP_A3 (x(Ti) 0.99987)

Convex hulls: Materials Project DFT hull · OQMD DFT hull

Invariant reactions (literature)

Invariant reactions reported in the literature for the Sm–Ti system (5)
T (K)	Reaction / phases	Compositions (mole fraction)	Class	Source	Location
1878	Liquid <-> Liquid + bcc	Liquid: Ti 0.129; bcc: Ti 0.9895	model	[1] Saengdeejing 2021	Table 4, p. 25, row 1 report
1309	Liquid <-> bcc#1 + bcc#2	Liquid: Ti 0.02162; bcc#1: Ti 7.300e-4; bcc#2: Ti 0.9942	model	[1] Saengdeejing 2021	Table 4, p. 25, row 2 report
1194	bcc <-> hcp + bcc	bcc: Ti 0.9958; hcp: Ti 3.900e-5	model	[1] Saengdeejing 2021	Table 4, p. 25, row 3 report
1147	bcc <-> hcp#1 + hcp#2	bcc: Ti 0.9964; hcp#1: Ti 2.500e-5; hcp#2: Ti 0.9996	model	[1] Saengdeejing 2021	Table 4, p. 25, row 4 report
1013	hcp#1 + hcp#2 <-> Rhombohedral	hcp#1: Ti 5.000e-6; hcp#2: Ti 0.9998; Rhombohedral: Ti 5.700e-5	model	[1] Saengdeejing 2021	Table 4, p. 25, row 5 report

Formation enthalpies

Literature values in kJ/mol-atom where the per-atom basis is known. DFT columns: the lowest-energy entry at the same composition (Materials Project 2026.04.13, OQMD v1.8; different energy references, never averaged), from dft_parity.json.

Enthalpies of formation, Sm–Ti system (28)
Phase	Compound	Value	Class	MP DFT (kJ/mol-atom)	OQMD DFT (kJ/mol-atom)	Source	Location
B2 SmTi		35.3329 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 31 report
B32 SmTi		38.3143 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 32 report
Bᵢ SmTi-1		69.4501 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 39 report
Bᵢ SmTi-2		34.069 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 40 report
D0₂₂ SmTi₃		28.1351 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 25 report
D0₂₂ Sm₃Ti		22.2109 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 26 report
D0₂₃ SmTi₃		30.1903 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 27 report
D0₂₃ Sm₃Ti		28.4149 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 28 report
D0₃ SmTi₃		32.5542 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 33 report
D0₃ Sm₃Ti		31.5121 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 34 report
I4/mmm SmTi₃		28.1448 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 35 report
I4/mmm Sm₃Ti		22.2013 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 36 report
L1₀ SmTi		35.3426 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 22 report
L1₂ SmTi₃		29.3026 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 23 report
L1₂ Sm₃Ti		21.825 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 24 report
SmTi	SmTi	16.1709 kJ/mol-atom	unspecified		8.737 (oqmd-755584)	[1] Saengdeejing 2021	Table 2, p. 13, row 3 report
SmTi₆		8.50036 kJ/mol-atom	unspecified			[1] Saengdeejing 2021	Table 2, p. 13, row 7 report
Sm₁₁Ti₈		13.0062 kJ/mol-atom	unspecified			[1] Saengdeejing 2021	Table 2, p. 13, row 2 report
Sm₂Ti₃	Sm2Ti3	12.6685 kJ/mol-atom	unspecified		65.771 (oqmd-428705)	[1] Saengdeejing 2021	Table 2, p. 13, row 4 report
Sm₃Ti	Sm3Ti	12.7457 kJ/mol-atom	unspecified	23.099 (mp-aaacdipi)	19.47 (oqmd-320604)	[1] Saengdeejing 2021	Table 2, p. 13, row 1 report
Sm₄Ti₁₅		9.69678 kJ/mol-atom	unspecified			[1] Saengdeejing 2021	Table 2, p. 13, row 6 report
Sm₆Ti₁₃		11.858 kJ/mol-atom	unspecified			[1] Saengdeejing 2021	Table 2, p. 13, row 5 report
cF12 SmTi₂		121.224 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 29 report
cF12 Sm₂Ti		70.9843 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 30 report
hP5 Sm₂Ti₃		87.242 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 41 report
hP5 Sm₃Ti₂		40.0607 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 42 report
hR SmTi₂		27.3632 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 37 report
hR Sm₂Ti		26.3791 kJ/mol-atom	DFT			[1] Saengdeejing 2021	Table 1, p. 5, row 38 report

Sources

Reporting papers the values were read from (a value cited from another work names that work in its row).

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-Diagrams: calculated binary phase diagrams (version 2026.10), Zenodo (2026). doi:10.5281/zenodo.23735859
R. Arróyave, J. Saal, D. Shin, ORCHID-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD) (version 2026.10), Zenodo (2026). doi:10.5281/zenodo.23735891
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); 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; 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). 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_phase_diagrams_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Diagrams: calculated binary phase diagrams}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735859},
  url       = {https://doi.org/10.5281/zenodo.23735859}
}

@misc{orchid_hulls_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD)}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735891},
  url       = {https://doi.org/10.5281/zenodo.23735891}
}

@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}
}