TiCrO3
TiCrO3 is a semiconducting transition metal oxide that is studied for its potential catalytic properties despite its metastable nature.
About TiCrO3
TiCrO3 is a semiconducting oxide that belongs to the broader family of spinel-related catalytic materials. Its electronic structure suggests potential utility in redox-active environments where semiconducting behavior is required for charge transfer processes. Although it is characterized by multiple reported structural configurations, its position above the thermodynamic hull indicates that it may be metastable under standard conditions. This metastability is a key focus for researchers investigating synthesis pathways for complex transition metal oxides. The material's ability to host both titanium and chromium ions makes it an intriguing candidate for specialized catalytic applications where synergistic metal interactions are necessary. Its structural versatility, evidenced by its presence in multiple database entries, highlights its role as a subject of ongoing computational and experimental study.
Key Properties
Cross-validated computational properties for TiCrO3, 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 TiCrO3. 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 TiCrO3, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0077 | -2.805 | — |
| — | — | 1.04 | 0.0426 | -2.770 | — |
| — | — | 0.33 | 0.0699 | -2.743 | — |
| Pnma (No. 62) | orthorhombic | 0.43 | 0.1189 | -9.253 | 4.67 |
| P1 (No. 1) | triclinic | 0.00 | 0.1237 | -9.248 | 4.38 |
| — | — | 0.82 | 0.1375 | -2.675 | — |
| — | — | 0.00 | 0.1660 | -2.647 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1786 | -2.483 | — |
| — | — | 0.00 | 0.2069 | -2.606 | — |
| — | — | 0.00 | 0.2763 | -2.536 | — |
| — | — | 0.00 | 0.4848 | -2.328 | — |
| — | — | 0.00 | 0.9551 | -1.857 | — |
Applications
Where TiCrO3 is used.
Frequently Asked Questions
Common questions about TiCrO3, answered from cross-validated data.
What is TiCrO3?
TiCrO3 is a semiconducting transition metal oxide that is studied for its potential catalytic properties despite its metastable nature.
What is TiCrO3 used for?
What is the band gap of TiCrO3?
Is TiCrO3 a metal, semiconductor, or insulator?
Is TiCrO3 thermodynamically stable?
What is the crystal structure of TiCrO3?
What is the density of TiCrO3?
How many polymorphs of TiCrO3 are known?
What elements does TiCrO3 contain?
Where does the data for TiCrO3 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly stable and widely utilized MgAl2O4 or the robust binary oxides like NiO and ZnO, TiCrO3 exists in a more precarious thermodynamic state. While perovskite-structured relatives such as LaMnO3 or LaNiO3 are frequently employed for their stable catalytic frameworks, TiCrO3 represents a more exotic, less conventional member of the oxide catalyst class that challenges standard synthesis techniques due to its energetic profile.
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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