TiCrO4
TiCrO4 is a metastable semiconducting spinel oxide used in research for its potential catalytic properties.
About TiCrO4
TiCrO4 is a complex oxide belonging to the spinel family, characterized by its semiconducting electronic structure. As a metastable material, it represents a unique phase that offers distinct catalytic pathways compared to more stable, conventional oxides.
The material is primarily investigated for its role in catalytic reactions where its specific electronic configuration can influence surface reactivity. Its existence across multiple reported structural configurations highlights its versatility in materials research and potential for specialized industrial applications.
Key Properties
Cross-validated computational properties for TiCrO4, 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 TiCrO4. 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 TiCrO4, 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. |
|---|---|---|---|---|---|
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.0746 | -8.927 | 3.97 |
| Cm (No. 8) | monoclinic | 0.57 | 0.0788 | -8.922 | 3.97 |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.0924 | -2.595 | — |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.1021 | -2.585 | — |
| — | — | 0.44 | 0.1421 | -2.536 | — |
| — | — | 0.66 | 0.1954 | -2.483 | — |
| Cm (No. 8) | monoclinic | — | — | — | 3.97 |
| I-4m2 (No. 119) | tetragonal | — | — | — | 4.11 |
| I-4m2 (No. 119) | tetragonal | — | — | — | 4.12 |
| I-4m2 (No. 119) | tetragonal | — | — | — | 3.97 |
| I-4m2 (No. 119) | tetragonal | — | — | — | 4.30 |
| I-4m2 (No. 119) | tetragonal | — | — | — | 4.31 |
Synthesis Routes
Literature-extracted synthesis procedures targeting TiCrO4.
Applications
Where TiCrO4 is used.
Frequently Asked Questions
Common questions about TiCrO4, answered from cross-validated data.
What is TiCrO4?
TiCrO4 is a metastable semiconducting spinel oxide used in research for its potential catalytic properties.
What is TiCrO4 used for?
What is the band gap of TiCrO4?
Is TiCrO4 a metal, semiconductor, or insulator?
Is TiCrO4 thermodynamically stable?
What is the crystal structure of TiCrO4?
What is the density of TiCrO4?
How many polymorphs of TiCrO4 are known?
How is TiCrO4 synthesized?
What elements does TiCrO4 contain?
Where does the data for TiCrO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly stable and widely used MgAl2O4 spinel, TiCrO4 exists in a metastable state that provides a different landscape for catalytic activity. While oxides like NiO or ZnO are frequently employed for their robust semiconducting properties, TiCrO4 offers a more complex structural environment that researchers explore to achieve specific selectivity in chemical transformations.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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