TiZnO3
This material is a mixed metal oxide containing titanium and zinc. It is primarily investigated for its potential properties in photocatalysis and electronic device applications.
Overview
Key Properties
Cross-validated computational properties for TiZnO3, 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.
2.83–3.12 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.
0.029 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.
20
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for TiZnO3, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 3.11 | 0.0286 | -7.592 | 5.01 |
| R3c (No. 161) | trigonal | 2.83 | 0.0554 | -7.566 | 5.03 |
| P-1 (No. 2) | triclinic | 3.12 | 0.0958 | -7.525 | 3.61 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1042 | -7.517 | 5.20 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.5371 | -7.084 | 4.72 |
| P-1 (No. 2) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
| R3c (No. 161) | Trigonal | — | — | — | 5.35 |
| R3c (No. 161) | Trigonal | — | — | — | 5.03 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.55 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.37 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.20 |
Uses
Applications
Where TiZnO3 is used.
PhotocatalysisSemiconductor researchSensor development
Reference
Frequently Asked Questions
Common questions about TiZnO3, answered from cross-validated data.
What is TiZnO3?
This material is a mixed metal oxide containing titanium and zinc. It is primarily investigated for its potential properties in photocatalysis and electronic device applications.
More questions
What is TiZnO3 used for?
TiZnO3 is used in photocatalysis, semiconductor research, and sensor development.
What is the band gap of TiZnO3?
TiZnO3 has a DFT-computed band gap of 2.83–3.12 eV across 20 reported structures.
Is TiZnO3 a metal, semiconductor, or insulator?
With a wide band gap up to 3.12 eV it is an insulator / wide-band-gap material.
Is TiZnO3 thermodynamically stable?
TiZnO3 has a lowest energy above hull of 0.029 eV/atom (metastable).
What is the crystal structure of TiZnO3?
The lowest-energy reported polymorph of TiZnO3 is trigonal symmetry, space group R-3 (No. 148).
What is the density of TiZnO3?
The computed density of the ground-state structure of TiZnO3 is 5.01 g/cm³.
How many polymorphs of TiZnO3 are known?
20 structures of TiZnO3 are reported across 3 databases, spanning 5 distinct space groups.
What elements does TiZnO3 contain?
TiZnO3 contains O, Ti, and Zn (3 elements).
Where does the data for TiZnO3 come from?
TiZnO3 data is cross-referenced from materials_project, jarvis, mpaloe.
Explore
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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