CeO2
Cerium dioxide · Ceria, Cerium(IV) oxide
Cerium dioxide is a stable, semiconducting metal oxide widely recognized for its critical role in automotive catalysis and solid oxide fuel cell technology.
About Cerium dioxide
Cerium dioxide is a robust, thermodynamically stable oxide that serves as a cornerstone material in modern materials science. Its semiconducting electronic character and unique ability to facilitate oxygen storage make it an essential component in high-performance chemical processes.
Due to its exceptional structural versatility, this compound has been extensively characterized across numerous experimental and computational studies. It remains a primary focus for researchers developing advanced materials that require reliable performance under demanding environmental conditions.
Key Properties
Cross-validated computational properties for Cerium dioxide, 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 CeO2. 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 CeO2, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 1.86 | 0.0000 | -9.205 | 6.99 |
| P42/mnm (No. 136) | tetragonal | 2.15 | 0.1193 | -9.085 | 5.96 |
| P63/mmc (No. 194) | hexagonal | 0.89 | 0.4294 | -8.775 | 7.54 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.7675 | -8.437 | 7.65 |
| C2 (No. 5) | Monoclinic | — | — | — | 6.18 |
| P42/mnm (No. 136) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 5.55 |
| P1 (No. 1) | Triclinic | — | — | — | 8.73 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.70 |
| Fm-3m (No. 225) | Cubic | — | — | — | 7.29 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.27 |
| Pm (No. 6) | Monoclinic | — | — | — | 5.87 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CeO2.
Applications
Where Cerium dioxide is used.
Frequently Asked Questions
Common questions about Cerium dioxide, answered from cross-validated data.
What is CeO2?
Cerium dioxide is a stable, semiconducting metal oxide widely recognized for its critical role in automotive catalysis and solid oxide fuel cell technology.
What is CeO2 used for?
What is the band gap of CeO2?
Is CeO2 a metal, semiconductor, or insulator?
Is CeO2 thermodynamically stable?
What is the crystal structure of CeO2?
What is the density of CeO2?
How many polymorphs of CeO2 are known?
How is CeO2 synthesized?
What elements does CeO2 contain?
Where does the data for CeO2 come from?
How It Compares
As a highly stable and well-documented oxide, cerium dioxide stands as a benchmark material within its class, frequently serving as the standard against which other functional oxides are evaluated for their catalytic and electrochemical potential.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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