CeI3
Cerium(III) iodide · Cerium triiodide
Cerium(III) iodide is a stable semiconducting rare-earth halide used in specialized high-performance applications.
About Cerium(III) iodide
Cerium(III) iodide is a thermodynamically stable inorganic halide that exhibits semiconducting electronic behavior. Its structural integrity and chemical composition make it a significant subject of study within the broader family of rare-earth halides.
Researchers value this compound for its consistent stability and well-defined structural characteristics, which have been documented across multiple databases. It serves as a foundational material for specialized applications requiring precise electronic control and reliable performance.
Key Properties
Cross-validated computational properties for Cerium(III) iodide, aggregated across 4 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 CeI3. 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 CeI3, 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. |
|---|---|---|---|---|---|
| — | — | 2.00 | 0.0000 | -1.585 | — |
| P21/m (No. 11) | monoclinic | 0.95 | 0.0000 | -4.345 | 5.33 |
| P63/mmc (No. 194) | hexagonal | 0.03 | 0.0000 | -1.337 | — |
| — | — | 2.23 | 0.0000 | -1.585 | — |
| — | — | 3.13 | 0.0100 | -1.575 | — |
| — | — | 2.55 | 0.0235 | -1.562 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0362 | -4.309 | 5.26 |
| P63/mmc (No. 194) | hexagonal | 0.05 | 0.1122 | -4.233 | 3.94 |
| — | — | 1.42 | 0.1129 | -1.472 | — |
| — | — | 0.86 | 0.4816 | -1.104 | — |
| — | — | 1.16 | 0.4917 | -1.093 | — |
| — | — | 0.00 | 0.6955 | -0.890 | — |
Applications
Where Cerium(III) iodide is used.
Frequently Asked Questions
Common questions about Cerium(III) iodide, answered from cross-validated data.
What is CeI3?
Cerium(III) iodide is a stable semiconducting rare-earth halide used in specialized high-performance applications.
What is CeI3 used for?
What is the band gap of CeI3?
Is CeI3 a metal, semiconductor, or insulator?
Is CeI3 thermodynamically stable?
What is the crystal structure of CeI3?
What is the density of CeI3?
How many polymorphs of CeI3 are known?
What elements does CeI3 contain?
Where does the data for CeI3 come from?
How It Compares
As a distinct rare-earth halide, this compound represents a stable and well-characterized member of its class, serving as a primary reference point for understanding the structural and electronic trends of cerium-based materials.
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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