Ce3ZrO8
Ce3ZrO8 is a metastable semiconducting oxide containing cerium and zirconium.
About Ce3ZrO8
Ce3ZrO8 is a complex oxide composed of cerium, zirconium, and oxygen. As a semiconducting material, it exhibits electronic properties that distinguish it from simple binary oxides, making it a subject of interest for specialized functional applications.
Although it is classified as a metastable phase, the existence of multiple reported structures suggests a rich landscape for structural investigation. Its unique stoichiometry allows for complex atomic arrangements that are critical for understanding phase stability in multi-component cerium-zirconium systems.
Key Properties
Cross-validated computational properties for Ce3ZrO8, 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 Ce3ZrO8. 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 Ce3ZrO8, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 1.81 | 0.0329 | -9.361 | 6.65 |
| C2/c (No. 15) | monoclinic | 2.08 | 0.0361 | -3.654 | — |
| P-4m2 (No. 115) | tetragonal | 2.01 | 0.0445 | -9.350 | 6.76 |
| — | — | 0.00 | 0.0608 | -3.107 | — |
| P-4m2 (No. 115) | tetragonal | — | — | — | 7.12 |
| P-4m2 (No. 115) | tetragonal | — | — | — | 6.91 |
| P-4m2 (No. 115) | tetragonal | — | — | — | 6.76 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ce3ZrO8.
Applications
Where Ce3ZrO8 is used.
Frequently Asked Questions
Common questions about Ce3ZrO8, answered from cross-validated data.
What is Ce3ZrO8?
Ce3ZrO8 is a metastable semiconducting oxide containing cerium and zirconium.
What is Ce3ZrO8 used for?
What is the band gap of Ce3ZrO8?
Is Ce3ZrO8 a metal, semiconductor, or insulator?
Is Ce3ZrO8 thermodynamically stable?
What is the crystal structure of Ce3ZrO8?
What is the density of Ce3ZrO8?
How many polymorphs of Ce3ZrO8 are known?
How is Ce3ZrO8 synthesized?
What elements does Ce3ZrO8 contain?
Where does the data for Ce3ZrO8 come from?
How It Compares
As a unique ternary oxide, Ce3ZrO8 occupies a specialized niche in materials science. Without direct structural siblings in this specific stoichiometry, it stands as an independent subject of study for researchers exploring the boundaries of phase stability and semiconducting behavior in complex rare-earth ceramics.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Ce3ZrO8 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →