YI3
Yttrium triiodide is a thermodynamically stable, insulating rare-earth halide used in specialized chemical applications.
About YI3
Yttrium triiodide is a stable inorganic compound characterized by its insulating electronic nature. As a member of the rare-earth halide family, it exhibits significant structural diversity, with numerous documented configurations across major material databases. Its thermodynamic stability on the convex hull underscores its robustness as a crystalline material. This compound is primarily utilized in specialized chemical synthesis and as a precursor for advanced material development where high-purity yttrium sources are required. Its wide-band-gap profile makes it an interesting subject for studies involving optical and electronic insulation properties in solid-state chemistry.
Key Properties
Cross-validated computational properties for YI3, 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 YI3. 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 YI3, 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. |
|---|---|---|---|---|---|
| — | — | 3.23 | 0.0000 | -1.564 | — |
| R-3 (No. 148) | trigonal | 3.04 | 0.0000 | -4.481 | 4.30 |
| R-3 (No. 148) | trigonal | 2.68 | 0.0000 | -1.473 | — |
| — | — | 2.92 | 0.0009 | -1.563 | — |
| — | — | 2.01 | 0.0330 | -1.531 | — |
| — | — | 2.33 | 0.0527 | -1.511 | — |
| — | — | 2.50 | 0.0568 | -1.507 | — |
| — | — | 2.67 | 0.0580 | -1.506 | — |
| — | — | 2.01 | 0.0677 | -1.496 | — |
| — | — | 2.59 | 0.0804 | -1.483 | — |
| — | — | 1.73 | 0.0891 | -1.475 | — |
| — | — | 3.37 | 0.2331 | -1.331 | — |
Applications
Where YI3 is used.
Frequently Asked Questions
Common questions about YI3, answered from cross-validated data.
What is YI3?
Yttrium triiodide is a thermodynamically stable, insulating rare-earth halide used in specialized chemical applications.
What is YI3 used for?
What is the band gap of YI3?
Is YI3 a metal, semiconductor, or insulator?
Is YI3 thermodynamically stable?
What is the crystal structure of YI3?
What is the density of YI3?
How many polymorphs of YI3 are known?
What elements does YI3 contain?
Where does the data for YI3 come from?
How It Compares
As a distinct rare-earth triiodide, YI3 serves as a fundamental reference point for understanding the structural and electronic trends within the broader class of lanthanide and yttrium-based halides. Its position on the convex hull highlights its stability relative to other halide systems, providing a reliable baseline for researchers investigating the synthesis and reactivity of metal-iodide frameworks.
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.
Analyze YI3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →