CeZr7O16
CeZr7O16 is a semiconducting ternary oxide of cerium and zirconium that is considered thermodynamically accessible for synthesis.
About CeZr7O16
CeZr7O16 is a complex oxide composed of cerium, zirconium, and oxygen. As a semiconducting material, it represents an interesting intersection of rare-earth and transition-metal oxide chemistry, characterized by a structural arrangement that sits near the thermodynamic hull, suggesting it is a viable candidate for experimental synthesis and characterization.
Its significance lies in its potential for specialized material science applications where the synergistic properties of cerium and zirconium are required. Given its presence in multiple structural databases, it serves as a subject of interest for researchers investigating stable, multi-component oxide systems for high-performance functional materials.
Key Properties
Cross-validated computational properties for CeZr7O16, 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 CeZr7O16. 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 CeZr7O16, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 1.94 | 0.0238 | -9.843 | 5.68 |
| P-4m2 (No. 115) | tetragonal | 2.47 | 0.0419 | -3.660 | — |
| Cm (No. 8) | monoclinic | 2.49 | 0.0449 | -3.657 | — |
| P-4m2 (No. 115) | tetragonal | 2.12 | 0.0451 | -9.822 | 5.96 |
| Cm (No. 8) | monoclinic | 2.26 | 0.0474 | -9.820 | 6.00 |
| — | — | 0.00 | 0.0854 | -3.474 | — |
| P1 (No. 1) | triclinic | — | — | — | 5.87 |
| P1 (No. 1) | triclinic | — | — | — | 5.68 |
| P-4m2 (No. 115) | tetragonal | — | — | — | 6.50 |
| P1 (No. 1) | triclinic | — | — | — | 6.20 |
| Cm (No. 8) | monoclinic | — | — | — | 6.49 |
| Cm (No. 8) | monoclinic | — | — | — | 6.00 |
Applications
Where CeZr7O16 is used.
Frequently Asked Questions
Common questions about CeZr7O16, answered from cross-validated data.
What is CeZr7O16?
CeZr7O16 is a semiconducting ternary oxide of cerium and zirconium that is considered thermodynamically accessible for synthesis.
What is CeZr7O16 used for?
What is the band gap of CeZr7O16?
Is CeZr7O16 a metal, semiconductor, or insulator?
Is CeZr7O16 thermodynamically stable?
What is the crystal structure of CeZr7O16?
How many polymorphs of CeZr7O16 are known?
What elements does CeZr7O16 contain?
Where does the data for CeZr7O16 come from?
How It Compares
As a member of the cerium-zirconium oxide family, CeZr7O16 occupies a unique structural niche. While many related binary and ternary oxides in this class are widely utilized for their oxygen storage capacity, this specific stoichiometry offers a distinct structural configuration that differentiates it from simpler, more common ceria-zirconia solid solutions.
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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