Ce2Zr2O7
cerium zirconium oxide · cerium zirconate
Ce2Zr2O7 is a thermodynamically stable, metallic complex oxide used in advanced catalytic and structural material research.
About cerium zirconium oxide
Ce2Zr2O7 is a complex oxide composed of cerium, zirconium, and oxygen. As a thermodynamically stable phase located on the convex hull, it exhibits robust structural integrity, making it a subject of significant interest in materials science research. Its metallic electronic character distinguishes it from many typical insulating ceramic oxides, suggesting unique charge transport properties.
This material is primarily studied for its potential in high-temperature applications and advanced oxidation-reduction catalysis. Given its structural versatility, it serves as a foundational material for investigating oxygen storage capacity and ionic conductivity in mixed-metal oxide frameworks.
Key Properties
Cross-validated computational properties for cerium zirconium oxide, 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 Ce2Zr2O7. 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 Ce2Zr2O7, 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. |
|---|---|---|---|---|---|
| — | — | 3.80 | 0.0000 | -3.643 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0000 | -3.670 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0000 | -9.596 | 6.16 |
| Fd-3m (No. 227) | cubic | — | — | — | 6.15 |
| Fd-3m (No. 227) | cubic | — | — | — | 6.25 |
| Fd-3m (No. 227) | cubic | — | — | — | 6.39 |
| Fd-3m (No. 227) | cubic | — | — | — | 6.07 |
| Fd-3m (No. 227) | cubic | — | — | — | 6.21 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ce2Zr2O7.
Applications
Where cerium zirconium oxide is used.
Frequently Asked Questions
Common questions about cerium zirconium oxide, answered from cross-validated data.
What is Ce2Zr2O7?
Ce2Zr2O7 is a thermodynamically stable, metallic complex oxide used in advanced catalytic and structural material research.
What is Ce2Zr2O7 used for?
What is the band gap of Ce2Zr2O7?
Is Ce2Zr2O7 a metal, semiconductor, or insulator?
Is Ce2Zr2O7 thermodynamically stable?
What is the crystal structure of Ce2Zr2O7?
How many polymorphs of Ce2Zr2O7 are known?
How is Ce2Zr2O7 synthesized?
What elements does Ce2Zr2O7 contain?
Where does the data for Ce2Zr2O7 come from?
How It Compares
As a stable metallic oxide, Ce2Zr2O7 represents a specialized niche within the broader landscape of complex cerium-zirconium oxides. While many related materials in this chemical family are characterized as wide-gap insulators, this compound's metallic nature provides a distinct electronic profile, positioning it as an intriguing candidate for applications where conductive oxide behavior is required.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Ce2Zr2O7 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →