Ce3Zr5O16
This compound is a complex oxide belonging to the fluorite-related structural family. It is primarily studied for its potential as a ceramic material in advanced engineering applications due to its structural stability.
CeOZr
Overview
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.
1.81 eV
Range across DFT structures
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.
0.046 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
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 | 1.81 | 0.0456 | -9.632 | 6.25 |
| C222 (No. 21) | — | — | — | — | — |
| C222 (No. 21) | Orthorhombic | — | — | — | 6.25 |
| C222 (No. 21) | Orthorhombic | — | — | — | 6.72 |
| C222 (No. 21) | Orthorhombic | — | — | — | 6.43 |
Uses
Applications
Where Ce3Zr5O16 is used.
Nuclear waste immobilizationCatalysis researchHigh-temperature ceramic development
Reference
Frequently Asked Questions
Common questions about Ce3Zr5O16, answered from cross-validated data.
What is Ce3Zr5O16?
This compound is a complex oxide belonging to the fluorite-related structural family. It is primarily studied for its potential as a ceramic material in advanced engineering applications due to its structural stability.
More questions
What is Ce3Zr5O16 used for?
Ce3Zr5O16 is used in nuclear waste immobilization, catalysis research, and high-temperature ceramic development.
What is the band gap of Ce3Zr5O16?
Ce3Zr5O16 has a DFT-computed band gap of 1.81 eV across 5 reported structures.
Is Ce3Zr5O16 a metal, semiconductor, or insulator?
With a band gap up to 1.81 eV it is a semiconductor.
Is Ce3Zr5O16 thermodynamically stable?
Ce3Zr5O16 has a lowest energy above hull of 0.046 eV/atom (metastable).
What is the crystal structure of Ce3Zr5O16?
The lowest-energy reported polymorph of Ce3Zr5O16 is orthorhombic symmetry, space group C222 (No. 21).
What is the density of Ce3Zr5O16?
The computed density of the ground-state structure of Ce3Zr5O16 is 6.25 g/cm³.
How many polymorphs of Ce3Zr5O16 are known?
5 structures of Ce3Zr5O16 are reported across 3 databases, spanning 1 distinct space group.
What elements does Ce3Zr5O16 contain?
Ce3Zr5O16 contains Ce, O, and Zr (3 elements).
Where does the data for Ce3Zr5O16 come from?
Ce3Zr5O16 data is cross-referenced from materials_project, jarvis, mpaloe.
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.
Analyze Ce3Zr5O16 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →