YZr4O9
This compound is a complex oxide composed of yttrium, zirconium, and oxygen. It is primarily studied for its structural properties and potential utility in advanced ceramic materials.
Overview
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.
0.08 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.
0.068 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 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) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 6.07 |
| P1 (No. 1) | Triclinic | — | — | — | 5.58 |
| P1 (No. 1) | Triclinic | — | — | — | 5.78 |
Uses
Applications
Where YZr4O9 is used.
Ceramic researchMaterials science developmentRefractory material studies
Reference
Frequently Asked Questions
Common questions about YZr4O9, answered from cross-validated data.
What is YZr4O9?
This compound is a complex oxide composed of yttrium, zirconium, and oxygen. It is primarily studied for its structural properties and potential utility in advanced ceramic materials.
More questions
What is YZr4O9 used for?
YZr4O9 is used in ceramic research, materials science development, and refractory material studies.
What is the band gap of YZr4O9?
YZr4O9 has a DFT-computed band gap of 0.08 eV across 5 reported structures.
Is YZr4O9 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is YZr4O9 thermodynamically stable?
YZr4O9 has a lowest energy above hull of 0.068 eV/atom (metastable).
What is the crystal structure of YZr4O9?
The lowest-energy reported polymorph of YZr4O9 is triclinic symmetry, space group P1 (No. 1).
What is the density of YZr4O9?
The computed density of the ground-state structure of YZr4O9 is 5.58 g/cm³.
How many polymorphs of YZr4O9 are known?
5 structures of YZr4O9 are reported across 3 databases, spanning 1 distinct space group.
What elements does YZr4O9 contain?
YZr4O9 contains O, Y, and Zr (3 elements).
Where does the data for YZr4O9 come from?
YZr4O9 data is cross-referenced from materials_project, jarvis, mpaloe.
Explore
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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