LuI3
LuI3 is a thermodynamically stable semiconducting lutetium triiodide used in materials science research.
About LuI3
Lutetium triiodide is a semiconducting compound characterized by its high thermodynamic stability. As a member of the rare-earth halide family, it occupies a position on the convex hull, indicating a robust structural arrangement that is favorable under standard conditions. Its electronic nature makes it a subject of interest for fundamental studies in solid-state physics.
Researchers value this material for its structural diversity, as evidenced by multiple reported configurations across various databases. Its unique combination of heavy rare-earth cations and halide anions provides a platform for investigating electronic transitions and potential utility in specialized optical or detection technologies.
Key Properties
Cross-validated computational properties for LuI3, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LuI3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for LuI3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 3.28 | 0.0000 | -1.511 | — |
| P63/mmc (No. 194) | hexagonal | 2.18 | 0.0000 | -3.866 | 4.40 |
| P63/mmc (No. 194) | hexagonal | 1.86 | 0.0000 | -1.274 | — |
| — | — | 2.60 | 0.0670 | -1.444 | — |
| — | — | 2.41 | 0.0764 | -1.435 | — |
| — | — | 2.02 | 0.0909 | -1.420 | — |
| — | — | 2.66 | 0.0930 | -1.418 | — |
| — | — | 1.08 | 0.8284 | -0.683 | — |
| — | — | 0.60 | 0.8307 | -0.681 | — |
| — | — | 0.00 | 1.1125 | -0.399 | — |
| P1 (No. 1) | triclinic | — | — | — | 10.06 |
| P-6m2 (No. 187) | hexagonal | — | — | — | 5.71 |
Applications
Where LuI3 is used.
Frequently Asked Questions
Common questions about LuI3, answered from cross-validated data.
What is LuI3?
LuI3 is a thermodynamically stable semiconducting lutetium triiodide used in materials science research.
What is LuI3 used for?
What is the band gap of LuI3?
Is LuI3 a metal, semiconductor, or insulator?
Is LuI3 thermodynamically stable?
What is the crystal structure of LuI3?
What is the density of LuI3?
How many polymorphs of LuI3 are known?
What elements does LuI3 contain?
Where does the data for LuI3 come from?
How It Compares
As a rare-earth halide, LuI3 represents a stable endpoint in the series of lutetium-based halides. While it shares the general chemical framework of its class, its specific electronic character distinguishes it as a semiconducting material suitable for targeted research applications where stability and specific band characteristics are required.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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