Ce3Zr5O16
Ce3Zr5O16 is a metastable, semiconducting ternary oxide consisting of cerium, zirconium, and oxygen.
About Ce3Zr5O16
Ce3Zr5O16 is a complex oxide composed of cerium, zirconium, and oxygen. As a semiconducting material, it exhibits unique electronic properties that distinguish it from simple binary oxides, making it a subject of interest for researchers investigating mixed-metal ceramic systems.
While this compound is considered metastable, it has been identified across multiple structural databases. Its existence highlights the intricate phase space of cerium-zirconium-oxygen systems, which are essential for developing high-performance functional ceramics.
Key Properties
Cross-validated computational properties for Ce3Zr5O16, 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 Ce3Zr5O16. 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 Ce3Zr5O16, 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. |
|---|---|---|---|---|---|
| C222 (No. 21) | orthorhombic | 1.78 | 0.0456 | -9.632 | 6.25 |
| C222 (No. 21) | orthorhombic | 2.06 | 0.0466 | -3.650 | — |
| — | — | 0.00 | 0.1097 | -3.303 | — |
| C222 (No. 21) | orthorhombic | — | — | — | 6.43 |
| C222 (No. 21) | orthorhombic | — | — | — | 6.72 |
| C222 (No. 21) | orthorhombic | — | — | — | 6.25 |
Applications
Where Ce3Zr5O16 is used.
Frequently Asked Questions
Common questions about Ce3Zr5O16, answered from cross-validated data.
What is Ce3Zr5O16?
Ce3Zr5O16 is a metastable, semiconducting ternary oxide consisting of cerium, zirconium, and oxygen.
What is Ce3Zr5O16 used for?
What is the band gap of Ce3Zr5O16?
Is Ce3Zr5O16 a metal, semiconductor, or insulator?
Is Ce3Zr5O16 thermodynamically stable?
What is the crystal structure of Ce3Zr5O16?
What is the density of Ce3Zr5O16?
How many polymorphs of Ce3Zr5O16 are known?
What elements does Ce3Zr5O16 contain?
Where does the data for Ce3Zr5O16 come from?
How It Compares
As a unique ternary oxide, Ce3Zr5O16 occupies a specialized niche within the broader family of cerium-zirconium oxides. Unlike more common binary components, its specific stoichiometry allows for distinct structural arrangements that are not found in simpler ceramic oxides, positioning it as a specialized candidate for targeted material design.
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.
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