CeZr3O8
CeZr3O8 is a metastable, semiconducting oxide containing cerium and zirconium that is studied for its diverse structural configurations.
About CeZr3O8
CeZr3O8 is a complex oxide composed of cerium, zirconium, and oxygen. As a semiconducting material, it exhibits electronic properties that bridge the gap between traditional insulators and conductive oxides, making it a subject of interest for researchers investigating electronic structure modifications in mixed-metal systems.
Although it is classified as a metastable compound, its existence in multiple structural configurations suggests a rich landscape of potential phases. This metastability is a key focus for materials scientists aiming to understand how synthesis conditions influence the stability and functional performance of cerium-zirconium based systems.
Key Properties
Cross-validated computational properties for CeZr3O8, 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 CeZr3O8. 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 CeZr3O8, 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. |
|---|---|---|---|---|---|
| Amm2 (No. 38) | orthorhombic | 1.91 | 0.0398 | -3.659 | — |
| P1 (No. 1) | triclinic | 2.13 | 0.0415 | -9.731 | 5.81 |
| C2/c (No. 15) | monoclinic | 2.15 | 0.0428 | -3.656 | — |
| C2/c (No. 15) | monoclinic | 1.90 | 0.0445 | -9.728 | 6.14 |
| Amm2 (No. 38) | orthorhombic | 2.14 | 0.0581 | -9.714 | 6.11 |
| — | — | 0.43 | 0.0868 | -3.399 | — |
| P1 (No. 1) | triclinic | — | — | — | 5.81 |
| P1 (No. 1) | triclinic | — | — | — | 5.99 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 6.31 |
| P1 (No. 1) | triclinic | — | — | — | 6.28 |
| C2/c (No. 15) | monoclinic | — | — | — | 6.32 |
| C2/c (No. 15) | monoclinic | — | — | — | 6.60 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CeZr3O8.
Applications
Where CeZr3O8 is used.
Frequently Asked Questions
Common questions about CeZr3O8, answered from cross-validated data.
What is CeZr3O8?
CeZr3O8 is a metastable, semiconducting oxide containing cerium and zirconium that is studied for its diverse structural configurations.
What is CeZr3O8 used for?
What is the band gap of CeZr3O8?
Is CeZr3O8 a metal, semiconductor, or insulator?
Is CeZr3O8 thermodynamically stable?
What is the crystal structure of CeZr3O8?
How many polymorphs of CeZr3O8 are known?
How is CeZr3O8 synthesized?
What elements does CeZr3O8 contain?
Where does the data for CeZr3O8 come from?
How It Compares
As a unique member of the cerium-zirconium oxide family, CeZr3O8 occupies a distinct position due to its specific stoichiometry. While many binary oxides in this class are highly stable, this compound represents a more complex, metastable phase that offers researchers a different structural pathway for tuning electronic and catalytic properties compared to simpler mixed-metal oxides.
Data sources & attribution
- 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)
- 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.
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