Ta2CrO6
Ta2CrO6 is a stable, semiconducting transition metal oxide used primarily in research for its potential as a specialized catalyst.
About Ta2CrO6
Ta2CrO6 is a complex oxide belonging to the spinel-related family, characterized by its semiconducting electronic structure. As a thermodynamically stable phase residing on the convex hull, it represents a robust material candidate for research into advanced functional ceramics and catalytic processes.
Its structural versatility is evidenced by the multiple reported configurations found in materials databases. This stability and electronic nature make it a compelling subject for studies focused on surface reactivity and charge transport in transition metal-based oxide systems.
Key Properties
Cross-validated computational properties for Ta2CrO6, 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 Ta2CrO6. 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 Ta2CrO6, 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. |
|---|---|---|---|---|---|
| — | — | 1.01 | 0.0000 | -2.957 | — |
| P21/c (No. 14) | monoclinic | 0.07 | 0.0000 | -10.053 | 7.75 |
| P-1 (No. 2) | triclinic | 1.05 | 0.0022 | -10.051 | 7.77 |
| P42/mnm (No. 136) | tetragonal | 1.24 | 0.0134 | -10.040 | 8.40 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0247 | -10.028 | 7.84 |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0259 | -2.741 | — |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0259 | -2.741 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 8.08 |
| C2/m (No. 12) | monoclinic | — | — | — | 8.09 |
| C2/m (No. 12) | monoclinic | — | — | — | 8.40 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 8.08 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.84 |
Applications
Where Ta2CrO6 is used.
Frequently Asked Questions
Common questions about Ta2CrO6, answered from cross-validated data.
What is Ta2CrO6?
Ta2CrO6 is a stable, semiconducting transition metal oxide used primarily in research for its potential as a specialized catalyst.
What is Ta2CrO6 used for?
What is the band gap of Ta2CrO6?
Is Ta2CrO6 a metal, semiconductor, or insulator?
Is Ta2CrO6 thermodynamically stable?
What is the crystal structure of Ta2CrO6?
What is the density of Ta2CrO6?
How many polymorphs of Ta2CrO6 are known?
What elements does Ta2CrO6 contain?
Where does the data for Ta2CrO6 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike simpler binary oxides such as ZnO or NiO, Ta2CrO6 incorporates heavier tantalum cations, which significantly alters its electronic behavior and structural complexity compared to traditional spinel hosts like MgAl2O4. While perovskite-structured oxides like LaMnO3 are often investigated for their magnetic properties, Ta2CrO6 occupies a distinct niche as a stable, semiconducting catalyst with a unique metal-oxygen framework.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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