O2WZn
O2WZn is a semiconducting spinel oxide material studied for its potential catalytic properties.
About O2WZn
O2WZn belongs to the class of spinel oxide catalysts, characterized by its semiconducting electronic nature. As a complex oxide, it represents a specialized material system that has been the subject of significant structural investigation across multiple databases. Its composition suggests a role in specialized catalytic processes where specific electronic configurations are required to facilitate chemical transformations. Although it is currently classified as being above the thermodynamic hull, its structural diversity highlights its importance in fundamental materials research. The material is studied for its potential to bridge the gap between simple binary oxides and more complex perovskite-based systems in catalytic applications.
Key Properties
Cross-validated computational properties for O2WZn, aggregated across 4 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 O2WZn. 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 O2WZn, 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 | 0.09 | 0.2230 | -8.308 | 8.68 |
| P1 (No. 1) | triclinic | 0.10 | 0.2252 | -8.824 | 7.98 |
| P1 (No. 1) | triclinic | 0.14 | 0.2301 | -8.301 | 8.66 |
| Fd-3m (No. 227) | cubic | 0.71 | 0.2737 | -8.257 | 8.80 |
| Cm (No. 8) | monoclinic | 0.00 | 0.3135 | -8.217 | 8.84 |
| P3m1 (No. 156) | trigonal | 0.02 | 0.3570 | -8.174 | 8.82 |
| I4/m (No. 87) | tetragonal | 0.00 | 0.3625 | -8.687 | 7.97 |
| R3m (No. 160) | trigonal | 0.16 | 0.3873 | -8.143 | 8.82 |
| Pbcm (No. 57) | orthorhombic | 0.70 | 0.3905 | -8.140 | 9.41 |
| R-3m (No. 166) | trigonal | 0.00 | 0.4077 | -8.642 | 8.43 |
| P1 (No. 1) | triclinic | 0.65 | 0.4123 | -8.118 | 8.56 |
| Cmcm (No. 63) | orthorhombic | 0.15 | 0.4214 | -8.109 | 9.52 |
Applications
Where O2WZn is used.
Frequently Asked Questions
Common questions about O2WZn, answered from cross-validated data.
What is O2WZn?
O2WZn is a semiconducting spinel oxide material studied for its potential catalytic properties.
What is O2WZn used for?
What is the band gap of O2WZn?
Is O2WZn a metal, semiconductor, or insulator?
Is O2WZn thermodynamically stable?
What is the crystal structure of O2WZn?
What is the density of O2WZn?
How many polymorphs of O2WZn are known?
What elements does O2WZn contain?
Where does the data for O2WZn come from?
How It Compares
Within the spinel oxide catalysts class.
Within the broad family of spinel and related oxide catalysts, O2WZn occupies a distinct position compared to more common, highly stable oxides like ZnO or Al2O3. While materials such as LaMnO3 and LaNiO3 are well-established for their robust catalytic performance in redox reactions, O2WZn represents a more metastable phase that offers unique opportunities for exploring non-equilibrium catalytic pathways.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- alexandria — Data from alexandria.
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