Ce2ZrO6
Ce2ZrO6 is a metastable semiconducting ternary oxide composed of cerium, zirconium, and oxygen.
About Ce2ZrO6
Ce2ZrO6 is a complex ternary oxide that exhibits semiconducting electronic behavior. As a metastable phase, it represents a unique structural arrangement of cerium, zirconium, and oxygen atoms that offers intriguing possibilities for materials science exploration. Its existence across multiple reported structures suggests a complex energy landscape that warrants further investigation into its phase stability and potential for structural tuning. The compound is primarily of interest in fundamental research where the interplay between rare-earth cerium and transition-metal zirconium is studied for specialized functional applications. Its semiconducting nature makes it a candidate for studies involving electronic property modulation in oxide systems.
Key Properties
Cross-validated computational properties for Ce2ZrO6, 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.
Reported Structures
Lowest-energy structures reported for Ce2ZrO6, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 1.84 | 0.0432 | -9.414 | 6.70 |
| Immm (No. 71) | orthorhombic | 2.08 | 0.0487 | -9.408 | 6.71 |
| C2 (No. 5) | monoclinic | 1.96 | 0.0520 | -9.405 | 6.65 |
| I4/mmm (No. 139) | tetragonal | 2.04 | 0.0541 | -9.403 | 6.73 |
| I4/mmm (No. 139) | — | — | — | — | — |
| P-3m1 (No. 164) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| Immm (No. 71) | Orthorhombic | — | — | — | 6.71 |
| Immm (No. 71) | Orthorhombic | — | — | — | 7.10 |
| Immm (No. 71) | Orthorhombic | — | — | — | 6.87 |
| C2 (No. 5) | Monoclinic | — | — | — | 7.04 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 6.86 |
Applications
Where Ce2ZrO6 is used.
Frequently Asked Questions
Common questions about Ce2ZrO6, answered from cross-validated data.
What is Ce2ZrO6?
Ce2ZrO6 is a metastable semiconducting ternary oxide composed of cerium, zirconium, and oxygen.
What is Ce2ZrO6 used for?
What is the band gap of Ce2ZrO6?
Is Ce2ZrO6 a metal, semiconductor, or insulator?
Is Ce2ZrO6 thermodynamically stable?
What is the crystal structure of Ce2ZrO6?
What is the density of Ce2ZrO6?
How many polymorphs of Ce2ZrO6 are known?
What elements does Ce2ZrO6 contain?
Where does the data for Ce2ZrO6 come from?
How It Compares
As a distinct ternary oxide, Ce2ZrO6 occupies a specialized niche within the broader family of cerium-zirconium-based materials. Unlike more common, highly stable binary oxides in this system, this compound represents a metastable configuration that provides a unique structural template for exploring complex oxide chemistry and defect engineering.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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