Ti3Zn2O8
Ti3Zn2O8 is a thermodynamically stable, semiconducting spinel oxide used primarily in catalytic research and materials science applications.
About Ti3Zn2O8
Ti3Zn2O8 is a semiconducting oxide that occupies a stable position on the thermodynamic convex hull, indicating robust structural integrity. As a member of the spinel oxide family, it leverages the synergistic interaction between titanium and zinc cations to facilitate surface reactions. Its structural versatility is evidenced by the multiple reported configurations found in materials databases.
This compound is primarily investigated for its role in catalytic applications where electronic conductivity and structural stability are paramount. By balancing the redox activity of titanium with the structural stability provided by zinc, it serves as a functional material for specialized chemical transformations and potential electronic device integration.
Key Properties
Cross-validated computational properties for Ti3Zn2O8, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ti3Zn2O8. 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 Ti3Zn2O8, 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. |
|---|---|---|---|---|---|
| — | — | 2.60 | 0.0000 | -2.764 | — |
| P4332 (No. 212) | cubic | 2.59 | 0.0005 | -8.040 | 4.53 |
| C2/m (No. 12) | monoclinic | 2.22 | 0.0412 | -2.708 | — |
| P63mc (No. 186) | hexagonal | 2.29 | 0.0453 | -7.995 | 4.54 |
| C2/m (No. 12) | monoclinic | 2.33 | 0.0840 | -7.956 | 4.58 |
| R-3m (No. 166) | trigonal | 1.89 | 0.0846 | -2.664 | — |
| R-3m (No. 166) | trigonal | 1.80 | 0.0887 | -7.952 | 4.45 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.85 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.70 |
| R-3m (No. 166) | trigonal | — | — | — | 4.45 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.82 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.58 |
Applications
Where Ti3Zn2O8 is used.
Frequently Asked Questions
Common questions about Ti3Zn2O8, answered from cross-validated data.
What is Ti3Zn2O8?
Ti3Zn2O8 is a thermodynamically stable, semiconducting spinel oxide used primarily in catalytic research and materials science applications.
What is Ti3Zn2O8 used for?
What is the band gap of Ti3Zn2O8?
Is Ti3Zn2O8 a metal, semiconductor, or insulator?
Is Ti3Zn2O8 thermodynamically stable?
What is the crystal structure of Ti3Zn2O8?
What is the density of Ti3Zn2O8?
How many polymorphs of Ti3Zn2O8 are known?
What elements does Ti3Zn2O8 contain?
Where does the data for Ti3Zn2O8 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse landscape of spinel and related oxide catalysts, Ti3Zn2O8 distinguishes itself from simpler binary oxides like ZnO or NiO by incorporating a complex cation arrangement that enhances its catalytic potential. While traditional spinels like MgAl2O4 are often prized for their inert structural support, Ti3Zn2O8 offers a more active electronic profile, positioning it as a functional alternative to the widely studied perovskite-structured oxides such as LaMnO3 or LaAlO3.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- 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.
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