Y4Zr3O12
Y4Zr3O12 is a thermodynamically stable, insulating complex oxide used in the study of solid-state ion conduction.
About Y4Zr3O12
Y4Zr3O12 is a complex oxide belonging to the fluorite-derived family of materials. As a wide-band-gap insulator, it exhibits robust thermodynamic stability, placing it firmly on the convex hull of its phase space. Its structural complexity is highlighted by its presence in multiple crystallographic databases, reflecting significant interest in its atomic arrangement.
This compound functions as a critical oxide-ion conductor, a class of materials essential for the development of solid-state electrolytes. By facilitating ion transport through its lattice, it serves as a foundational component in the ongoing search for high-performance electrochemical systems and energy storage technologies.
Key Properties
Cross-validated computational properties for Y4Zr3O12, aggregated across 2 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 Y4Zr3O12. 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 Y4Zr3O12, 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-1 (No. 2) | triclinic | 4.74 | 0.0000 | -9.760 | 5.42 |
| P-1 (No. 2) | triclinic | 4.18 | 0.0000 | -3.830 | — |
| P-1 (No. 2) | triclinic | 4.12 | 0.0070 | -9.753 | 5.46 |
| P1 (No. 1) | triclinic | 4.94 | 0.0071 | -9.753 | 5.48 |
| P1 (No. 1) | triclinic | — | — | — | 5.48 |
| P1 (No. 1) | triclinic | — | — | — | 5.71 |
| P1 (No. 1) | triclinic | — | — | — | 5.31 |
| P-1 (No. 2) | triclinic | — | — | — | 5.25 |
| P-1 (No. 2) | triclinic | — | — | — | 5.64 |
| P-1 (No. 2) | triclinic | — | — | — | 5.41 |
| R-3 (No. 148) | trigonal | — | — | — | 5.48 |
| R-3 (No. 148) | trigonal | — | — | — | 5.47 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Y4Zr3O12.
Applications
Where Y4Zr3O12 is used.
Frequently Asked Questions
Common questions about Y4Zr3O12, answered from cross-validated data.
What is Y4Zr3O12?
Y4Zr3O12 is a thermodynamically stable, insulating complex oxide used in the study of solid-state ion conduction.
What is Y4Zr3O12 used for?
What is the band gap of Y4Zr3O12?
Is Y4Zr3O12 a metal, semiconductor, or insulator?
Is Y4Zr3O12 thermodynamically stable?
What is the crystal structure of Y4Zr3O12?
What is the density of Y4Zr3O12?
How many polymorphs of Y4Zr3O12 are known?
How is Y4Zr3O12 synthesized?
What elements does Y4Zr3O12 contain?
Where does the data for Y4Zr3O12 come from?
How It Compares
Within the fluorite oxide-ion conductors class.
Within the family of fluorite-derived conductors, Y4Zr3O12 occupies a distinct structural niche compared to pyrochlore-structured siblings like Y2Zr2O7. While many members of this class, such as La2Zr2O7 or CaZrO3, are extensively characterized for their ionic conductivity, Y4Zr3O12 provides a unique stoichiometry that influences its thermodynamic stability and defect chemistry, offering a different pathway for optimizing ion mobility.
Related Compounds
Other Fluorite Oxide-Ion Conductors in the database.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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