YZr4O9
YZr4O9 is a metastable, semimetallic oxide material studied for its structural properties within the fluorite-related class of compounds.
About YZr4O9
YZr4O9 is a complex oxide belonging to the fluorite-related family of materials. Characterized by its near-zero-gap electronic nature, this compound represents an intriguing metastable phase within the yttrium-zirconium-oxygen system, offering insights into structural diversity in oxide-ion conductors. Its importance lies in its role as a subject of computational and experimental structural analysis. By investigating its metastable configuration, researchers aim to better understand the stability limits and ionic transport pathways inherent in fluorite-derived oxide frameworks.
Key Properties
Cross-validated computational properties for YZr4O9, 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 YZr4O9, 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 | 0.08 | 0.0684 | -9.803 | 5.58 |
| P1 (No. 1) | Triclinic | — | — | — | 5.58 |
| P1 (No. 1) | Triclinic | — | — | — | 6.07 |
| P1 (No. 1) | Triclinic | — | — | — | 5.78 |
| P1 (No. 1) | — | — | — | — | — |
Applications
Where YZr4O9 is used.
Frequently Asked Questions
Common questions about YZr4O9, answered from cross-validated data.
What is YZr4O9?
YZr4O9 is a metastable, semimetallic oxide material studied for its structural properties within the fluorite-related class of compounds.
What is YZr4O9 used for?
What is the band gap of YZr4O9?
Is YZr4O9 a metal, semiconductor, or insulator?
Is YZr4O9 thermodynamically stable?
What is the crystal structure of YZr4O9?
What is the density of YZr4O9?
How many polymorphs of YZr4O9 are known?
What elements does YZr4O9 contain?
Where does the data for YZr4O9 come from?
How It Compares
Within the fluorite oxide-ion conductors class.
Within the broad class of fluorite-related oxide-ion conductors, YZr4O9 occupies a distinct position compared to more stable, highly ordered pyrochlore structures like Y2Zr2O7 or the defect-fluorite Y4Zr3O12. While many of its siblings are recognized for their robust ionic conductivity and thermodynamic stability, YZr4O9 is notable for its metastable nature and semimetallic electronic character, setting it apart from the typical insulating behavior found in materials like CaZrO3 or CaHfO3.
Related Compounds
Other Fluorite Oxide-Ion Conductors in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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