CeCl3
Cerium(III) chloride · Cerous chloride
Cerium(III) chloride is a stable semimetallic salt widely used as a precursor for producing other cerium compounds and as a catalyst in organic synthesis.
About Cerium(III) chloride
Cerium(III) chloride is a thermodynamically stable inorganic compound that exists on the convex hull, indicating high structural integrity. Its electronic character is defined as near-zero-gap, placing it in the semimetallic regime which influences its interaction with electromagnetic fields and charge transport properties.
This material is a significant subject of structural study, with multiple reported configurations across various databases. Its chemical nature makes it a versatile precursor in the synthesis of other cerium-based materials and organometallic compounds, serving as a critical building block in advanced chemical manufacturing.
Key Properties
Cross-validated computational properties for Cerium(III) chloride, 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 CeCl3. 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 CeCl3, 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. |
|---|---|---|---|---|---|
| — | — | 4.54 | 0.0000 | -2.587 | — |
| P63/m (No. 176) | hexagonal | 0.01 | 0.0000 | -5.576 | 3.90 |
| P63/m (No. 176) | hexagonal | 0.00 | 0.0000 | -2.353 | — |
| — | — | 4.54 | 0.0000 | -2.587 | — |
| — | — | 4.71 | 0.0010 | -2.586 | — |
| — | — | 0.00 | 0.0301 | -2.557 | — |
| — | — | 3.18 | 0.3302 | -2.257 | — |
| — | — | 2.34 | 0.3744 | -2.213 | — |
| — | — | 2.66 | 0.3993 | -2.188 | — |
| — | — | 1.32 | 0.5219 | -2.066 | — |
| Pm (No. 6) | monoclinic | — | — | — | 6.62 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 3.65 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CeCl3.
Applications
Where Cerium(III) chloride is used.
Frequently Asked Questions
Common questions about Cerium(III) chloride, answered from cross-validated data.
What is CeCl3?
Cerium(III) chloride is a stable semimetallic salt widely used as a precursor for producing other cerium compounds and as a catalyst in organic synthesis.
What is CeCl3 used for?
What is the band gap of CeCl3?
Is CeCl3 a metal, semiconductor, or insulator?
Is CeCl3 thermodynamically stable?
What is the crystal structure of CeCl3?
What is the density of CeCl3?
How many polymorphs of CeCl3 are known?
How is CeCl3 synthesized?
What elements does CeCl3 contain?
Where does the data for CeCl3 come from?
How It Compares
As a stable and well-documented chloride, this compound serves as a fundamental reference point for rare-earth halides. Its semimetallic electronic nature distinguishes it from more insulating halide counterparts, positioning it as a unique candidate for applications requiring specific electronic or catalytic behaviors within the broader class of lanthanide salts.
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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