Ni–Se system

41 accepted literature values from 1 paper(s) (experimental 22, model 10, unspecified 9); 1 calculated phase diagram(s). 3 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 (10) · papers (bibliography) · Markdown

Accepted values by evidence class
Evidence class	Values
experimental	22
model	10
unspecified	9

Accepted values by property group
Property group	Values
invariant reaction	29
formation	12

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
NiSe-21Zob.tdb	O. Zobac, K. Buchlovska, J. Pavlu, A. Kroupa, J. Phase Equilib. Diffus., 42, 468-78(2021). doi:10.1007/s11669-021-00906-9	`1b075f9b26619344351f43b0c485f27e850e5bc8fdb3bc28f339a06ad0a42f3d`	viewer · TDB · JSON

Calculated three-phase invariants (model, mole fraction of the second component)
TDB file	T (K)	Phases at the invariant
NiSe-21Zob.tdb	1131.01	NISE_B81 (x(Se) 0.54904) + NISE2_C2 (x(Se) 0.66667) + LIQUID (x(Se) 0.68618)
NiSe-21Zob.tdb	1128.37	NISE2_C2 (x(Se) 0.66667) + LIQUID (x(Se) 0.70474) + LIQUID#2 (x(Se) 0.87432)
NiSe-21Zob.tdb	1057.48	LIQUID (x(Se) 0.40128) + NI3SE2_HT (x(Se) 0.405) + NISE_B81 (x(Se) 0.51533)
NiSe-21Zob.tdb	1037.25	FCC_A1 (x(Se) 0) + LIQUID (x(Se) 0.34349) + NI3SE2_HT (x(Se) 0.405)
NiSe-21Zob.tdb	920.29	NI3SE2_HT (x(Se) 0.405) + NI6SE5 (x(Se) 0.45455) + NISE_B81 (x(Se) 0.51383)
NiSe-21Zob.tdb	920.29	NI3SE2_HT (x(Se) 0.405) + NI6SE5 (x(Se) 0.45455) + NISE_B81 (x(Se) 0.51382)
NiSe-21Zob.tdb	920.29	NI3SE2_HT (x(Se) 0.405) + NI6SE5 (x(Se) 0.45455) + NISE_B81 (x(Se) 0.51382)
NiSe-21Zob.tdb	865.64	FCC_A1 (x(Se) 0) + NI3SE2_D5E (x(Se) 0.4) + NI3SE2_HT (x(Se) 0.405)
NiSe-21Zob.tdb	839.29	NI3SE2_D5E (x(Se) 0.4) + NI3SE2_HT (x(Se) 0.405) + NI6SE5 (x(Se) 0.45455)
NiSe-21Zob.tdb	672.72	NI3SE2_D5E (x(Se) 0.4) + NI6SE5 (x(Se) 0.45455) + NISE_B81 (x(Se) 0.51178)
NiSe-21Zob.tdb	672.72	NI3SE2_D5E (x(Se) 0.4) + NI6SE5 (x(Se) 0.45455) + NISE_B81 (x(Se) 0.51178)
NiSe-21Zob.tdb	490.13	NISE2_C2 (x(Se) 0.66667) + LIQUID (x(Se) 0.99236) + HEXAGONAL_A8 (x(Se) 1)
NiSe-21Zob.tdb	490.13	NISE2_C2 (x(Se) 0.66667) + LIQUID (x(Se) 0.99236) + HEXAGONAL_A8 (x(Se) 1)

Convex hulls: Materials Project DFT hull · OQMD DFT hull

Invariant reactions (literature)

Invariant reactions reported in the literature for the Ni–Se system (29)
T (K)	Reaction / phases	Compositions (mole fraction)	Class	Source	Location
1232	congruent melting: Liquid ↔ NiSe	Liquid: Se 0.535; NiSe: Se 0.535	experimental	[1] Zobač 2021 cites Komarek 1972 doi	Table 2, p. 3, row 1 report
1232	congruent melting: Liquid ↔ NiSe	Liquid: Se 0.535; NiSe: Se 0.535	experimental	[1] Zobač 2021 cites Predel 2021	Table 2, p. 3, row 2 report
1231.3	congruent melting: Liquid ↔ NiSe	Liquid: Se 0.532; NiSe: Se 0.532	model	[1] Zobač 2021	Table 2, p. 3, row 3 report
1131	Liquid + NiSe ↔ NiSe2	Liquid: Se 0.672; NiSe: Se 0.547; NiSe2: Se 0.667	model	[1] Zobač 2021	Table 2, p. 3, row 6 report
1129	Liquid’ ↔ NiSe2 + Liquid’’	NiSe2: Ni 0.333333, Se 0.666667	experimental	[1] Zobač 2021 cites Predel 2021	Table 2, p. 3, row 8 report
1129	peritectic: Liquid + NiSe ↔ NiSe2	Liquid: Se 0.701; NiSe: Se 0.58; NiSe2: Se 0.68	experimental	[1] Zobač 2021 cites Komarek 1972 doi	Table 2, p. 3, row 4 report
1129	Liquid + NiSe ↔ NiSe2	Liquid: Se 0.684; NiSe: Se 0.567; NiSe2: Se 0.668	experimental	[1] Zobač 2021 cites Predel 2021	Table 2, p. 3, row 5 report
1128.4	Liquid’ ↔ NiSe2 + Liquid’’	Liquid’: Se 0.727; NiSe2: Se 0.667	model	[1] Zobač 2021	Table 2, p. 3, row 9 report
1126	monotectic: Liquid’ ↔ NiSe2 + Liquid’’	NiSe2: Ni 0.333333, Se 0.666667	experimental	[1] Zobač 2021 cites Komarek 1972 doi	Table 2, p. 3, row 7 report
1058	peritectic: Liquid + NiSe ↔ Ni3Se2_HT	Liquid: Se 0.351; NiSe: Se 0.505; Ni3Se2_HT: Se 0.351	experimental	[1] Zobač 2021 cites Komarek 1972 doi	Table 2, p. 3, row 10 report
1058	Liquid + NiSe ↔ Ni3Se2_HT	Liquid: Se 0.365; NiSe: Se 0.508; Ni3Se2_HT: Se 0.4	experimental	[1] Zobač 2021 cites Predel 2021	Table 2, p. 3, row 11 report
1057.5	Liquid + NiSe ↔ Ni3Se2_HT	Liquid: Se 0.405; NiSe: Se 0.514; Ni3Se2_HT: Se 0.405	model	[1] Zobač 2021	Table 2, p. 3, row 12 report
1037.3	Liquid ↔ FCC_A1 + Ni3Se2_HT	Liquid: Se 0.344; FCC_A1: Se 0; Ni3Se2_HT: Se 0.405	model	[1] Zobač 2021	Table 2, p. 3, row 15 report
1023	Liquid ↔ FCC_A1 + Ni3Se2_HT	Liquid: Se 0.337; FCC_A1: Se 0; Ni3Se2_HT: Se 0.39	experimental	[1] Zobač 2021 cites Predel 2021	Table 2, p. 3, row 14 report
1023	eutectic: Liquid ↔ FCC_A1 + Ni3Se2_HT	Liquid: Se 0.34; FCC_A1: Se 0; Ni3Se2_HT: Se 0.396	experimental	[1] Zobač 2021 cites Komarek 1972 doi	Table 2, p. 3, row 13 report
920.5	peritectoid: NiSe + Ni3Se2_HT ↔ Ni6Se5	NiSe: Se 0.505; Ni3Se2_HT: Se 0.425; Ni6Se5: Se 0.455	experimental	[1] Zobač 2021 cites Komarek 1972 doi	Table 2, p. 3, row 16 report
920	NiSe + Ni3Se2_HT ↔ Ni6Se5	NiSe: Se 0.508; Ni3Se2_HT: Se 0.424; Ni6Se5: Se 0.455	experimental	[1] Zobač 2021 cites Predel 2021	Table 2, p. 3, row 17 report
919.9	NiSe + Ni3Se2_HT ↔ Ni6Se5	NiSe: Se 0.513; Ni3Se2_HT: Se 0.405; Ni6Se5: Se 0.455	model	[1] Zobač 2021	Table 2, p. 3, row 18 report
873	eutectoid: Ni3Se2_HT + FCC_A1 ↔ Ni3Se2_LT	Ni3Se2_HT: Se 0.423; FCC_A1: Se 0; Ni3Se2_LT: Se 0.42	experimental	[1] Zobač 2021 cites Komarek 1972 doi	Table 2, p. 3, row 19 report
865.5	Ni3Se2_HT + FCC_A1 ↔ Ni3Se2_LT	Ni3Se2_HT: Se 0.405; FCC_A1: Se 0; Ni3Se2_LT: Se 0.4	model	[1] Zobač 2021	Table 2, p. 3, row 21 report
863	Ni3Se2_HT + FCC_A1 ↔ Ni3Se2_LT	Ni3Se2_HT: Se 0.424; FCC_A1: Se 0; Ni3Se2_LT: Se 0.4	experimental	[1] Zobač 2021 cites Predel 2021	Table 2, p. 3, row 20 report
858	eutectoid: Ni3Se2_HT ↔ Ni6Se5 + Ni3Se2_LT	Ni3Se2_HT: Se 0.425; Ni6Se5: Se 0.455; Ni3Se2_LT: Se 0.42	experimental	[1] Zobač 2021 cites Komarek 1972 doi	Table 2, p. 3, row 22 report
839.3	Ni3Se2_HT ↔ Ni6Se5 + Ni3Se2_LT	Ni3Se2_HT: Se 0.405; Ni6Se5: Se 0.455; Ni3Se2_LT: Se 0.4	model	[1] Zobač 2021	Table 2, p. 3, row 24 report
673.5	Ni6Se5 ↔ NiSe + Ni3Se2_LT	Ni6Se5: Se 0.455; NiSe: Se 0.511; Ni3Se2_LT: Se 0.4	model	[1] Zobač 2021	Table 2, p. 3, row 27 report
673	Ni6Se5 ↔ NiSe + Ni3Se2_LT	Ni6Se5: Se 0.455; NiSe: Se 0.508; Ni3Se2_LT: Se 0.4	experimental	[1] Zobač 2021 cites Predel 2021	Table 2, p. 3, row 26 report
673	eutectoid: Ni6Se5 ↔ NiSe + Ni3Se2_LT	Ni6Se5: Se 0.455; NiSe: Se 0.505; Ni3Se2_LT: Se 0.42	experimental	[1] Zobač 2021 cites Komarek 1972 doi	Table 2, p. 3, row 25 report
490.1	Liquid ↔ NiSe2 + hex_A8 (Se)	Liquid: Se 0.998; NiSe2: Se 0.667; hex_A8 (Se): Se 1	model	[1] Zobač 2021	Table 2, p. 3, row 30 report
490	eutectic: Liquid ↔ NiSe2 + hex_A8 (Se)	NiSe2: Se 0.68; hex_A8 (Se): Se 1	experimental	[1] Zobač 2021 cites Komarek 1972 doi	Table 2, p. 3, row 28 report
490	Liquid ↔ NiSe2 + hex_A8 (Se)	NiSe2: Se 0.684; hex_A8 (Se): Se 1	experimental	[1] Zobač 2021 cites Predel 2021	Table 2, p. 3, row 29 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, Ni–Se system (12)
Phase	Value	T (K)	Class	Source	Location
NiSe	-39.97 kJ/mol (basis unstated)	1050	unspecified	[1] Zobač 2021 cites Grnvold 1972 doi	Table 3, p. 4, row 7 report
NiSe	-38.5 kJ/mol (basis unstated)	298.15	experimental	[1] Zobač 2021 cites Fabre 1887	Table 3, p. 4, row 4 report
NiSe	-29 kJ/mol (basis unstated)	298.15	experimental	[1] Zobač 2021 cites Bichowsky 1936	Table 3, p. 4, row 5 report
NiSe	-21 kJ/mol (basis unstated) ± 5	298.15	experimental	[1] Zobač 2021 cites Rossini 1952	Table 3, p. 4, row 6 report
NiSe0.512	-40.93 kJ/mol (basis unstated)	1050	unspecified	[1] Zobač 2021 cites Grnvold 1972 doi	Table 3, p. 4, row 8 report
NiSe0.513	-36.5 kJ/mol (basis unstated) ± 0.2	298.15	unspecified	[1] Zobač 2021 cites Grnvold 1972 doi	Table 3, p. 4, row 1 report
NiSe0.524	-41.16 kJ/mol (basis unstated)	1050	unspecified	[1] Zobač 2021 cites Grnvold 1972 doi	Table 3, p. 4, row 9 report
NiSe0.533	-37.2 kJ/mol (basis unstated) ± 0.2	298.15	unspecified	[1] Zobač 2021 cites Grnvold 1972 doi	Table 3, p. 4, row 2 report
NiSe0.535	-41.01 kJ/mol (basis unstated)	1050	unspecified	[1] Zobač 2021 cites Grnvold 1972 doi	Table 3, p. 4, row 10 report
NiSe0.545	-41.14 kJ/mol (basis unstated)	1050	unspecified	[1] Zobač 2021 cites Grnvold 1972 doi	Table 3, p. 4, row 11 report
NiSe0.565	-40.77 kJ/mol (basis unstated)	1050	unspecified	[1] Zobač 2021 cites Grnvold 1972 doi	Table 3, p. 4, row 12 report
NiSe0.566	-36.8 kJ/mol (basis unstated) ± 0.2	298.15	unspecified	[1] Zobač 2021 cites Grnvold 1972 doi	Table 3, p. 4, row 3 report

Sources

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

Ondřej Zobač, Kateřina Buchlovská, Jana Pavlů, Aleš Kroupa, Thermodynamic Description of Binary System Nickel-Selenium, J. Phase Equilib. Diffus. 42, 468-478 (2021). doi:10.1007/s11669-021-00906-9

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}
}