Ce2O3
Cerium(III) oxide · Dicerium trioxide
Cerium(III) oxide is a stable, metallic rare-earth compound frequently utilized in catalytic and industrial chemical processes.
About Cerium(III) oxide
Cerium(III) oxide is a stable binary oxide that plays a critical role in the chemistry of rare-earth materials. Its metallic electronic character distinguishes it from more common insulating oxides, making it a subject of significant interest in materials science research.
Due to its thermodynamic stability on the convex hull, this compound is highly reliable for structural studies, with numerous experimental configurations reported across scientific databases. It serves as a fundamental building block in advanced chemical processing and material synthesis.
Key Properties
Cross-validated computational properties for Cerium(III) oxide, aggregated across 7 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 Ce2O3. 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 Ce2O3, 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. |
|---|---|---|---|---|---|
| — | — | 3.81 | 0.0000 | -3.520 | — |
| Ia-3 (No. 206) | cubic | 0.00 | 0.0000 | -9.112 | 6.22 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0040 | -3.545 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0094 | -3.540 | — |
| — | — | 3.71 | 0.0255 | -3.495 | — |
| — | — | 3.97 | 0.0273 | -3.493 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0417 | -9.070 | 6.90 |
| — | — | 3.83 | 0.0539 | -3.466 | — |
| — | — | 3.83 | 0.0544 | -3.466 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0793 | -9.033 | 7.12 |
| — | — | 2.34 | 0.0905 | -3.430 | — |
| P-62m (No. 189) | hexagonal | 0.00 | 0.2015 | -8.910 | 5.15 |
Applications
Where Cerium(III) oxide is used.
Frequently Asked Questions
Common questions about Cerium(III) oxide, answered from cross-validated data.
What is Ce2O3?
Cerium(III) oxide is a stable, metallic rare-earth compound frequently utilized in catalytic and industrial chemical processes.
What is Ce2O3 used for?
What is the band gap of Ce2O3?
Is Ce2O3 a metal, semiconductor, or insulator?
Is Ce2O3 thermodynamically stable?
What is the crystal structure of Ce2O3?
What is the density of Ce2O3?
How many polymorphs of Ce2O3 are known?
What elements does Ce2O3 contain?
Where does the data for Ce2O3 come from?
How It Compares
As a primary oxide of cerium, this compound serves as a cornerstone for the broader class of lanthanide oxides. Unlike many of its counterparts that exhibit insulating behavior, its metallic nature provides unique pathways for electronic interaction in catalytic applications.
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)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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