CeZrO4
CeZrO4 is a metastable semiconducting oxide containing cerium and zirconium that is utilized in advanced materials research.
About CeZrO4
CeZrO4 is a complex oxide composed of cerium, zirconium, and oxygen. As a semiconducting material, it exhibits electronic properties that make it a subject of interest for researchers investigating mixed-metal oxide systems. Its metastable nature suggests a unique structural landscape that can be tuned through synthesis conditions.
Because of its distinct elemental composition, this compound is studied for its potential in high-temperature applications and catalytic processes. Its existence across multiple structural configurations highlights its versatility in solid-state chemistry, providing a foundation for developing specialized functional materials.
Key Properties
Cross-validated computational properties for CeZrO4, 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 CeZrO4. 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 CeZrO4, 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. |
|---|---|---|---|---|---|
| P4/nbm (No. 125) | tetragonal | 1.97 | 0.0429 | -9.540 | 6.37 |
| P4/nbm (No. 125) | tetragonal | 2.08 | 0.0456 | -3.649 | — |
| R-3m (No. 166) | trigonal | 1.91 | 0.0617 | -9.521 | 6.54 |
| P213 (No. 198) | cubic | 1.74 | 0.0627 | -9.520 | 6.52 |
| R-3m (No. 166) | trigonal | 1.96 | 0.0628 | -3.632 | — |
| Fd-3m (No. 227) | cubic | 1.74 | 0.0634 | -9.520 | 6.54 |
| — | — | 0.00 | 0.1414 | -3.198 | — |
| R-3m (No. 166) | trigonal | — | — | — | — |
| P213 (No. 198) | cubic | — | — | — | 6.69 |
| P4/nbm (No. 125) | tetragonal | — | — | — | 6.53 |
| R-3m (No. 166) | trigonal | — | — | — | 6.99 |
| P213 (No. 198) | cubic | — | — | — | 6.73 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CeZrO4.
Applications
Where CeZrO4 is used.
Frequently Asked Questions
Common questions about CeZrO4, answered from cross-validated data.
What is CeZrO4?
CeZrO4 is a metastable semiconducting oxide containing cerium and zirconium that is utilized in advanced materials research.
What is CeZrO4 used for?
What is the band gap of CeZrO4?
Is CeZrO4 a metal, semiconductor, or insulator?
Is CeZrO4 thermodynamically stable?
What is the crystal structure of CeZrO4?
What is the density of CeZrO4?
How many polymorphs of CeZrO4 are known?
How is CeZrO4 synthesized?
What elements does CeZrO4 contain?
Where does the data for CeZrO4 come from?
How It Compares
As a unique mixed-metal oxide, CeZrO4 occupies a specialized niche within the broader family of cerium-zirconium based ceramics. Unlike simpler binary oxides, this compound leverages the synergistic interaction between cerium and zirconium to achieve its semiconducting character, serving as a distinct example of how complex stoichiometry influences phase stability.
Data sources & attribution
- 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)
- 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)
- 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.
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