Ta2CuO6
Ta2CuO6 is a metastable, semiconducting spinel oxide used in research for its potential catalytic and electronic properties.
About Ta2CuO6
Ta2CuO6 is a complex ternary oxide that functions as a semiconducting material within the broader family of spinel-related catalysts. Its structural configuration reflects a delicate balance of chemical bonding, positioning it as a metastable phase that offers unique pathways for surface reactivity in catalytic processes.
Because of its semiconducting nature, this compound is of significant interest for researchers investigating electronic charge transfer in oxide-based catalysis. Its existence across multiple structural databases highlights its importance as a subject of study for those looking to tune catalytic activity through precise atomic arrangement.
Key Properties
Cross-validated computational properties for Ta2CuO6, 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 Ta2CuO6. 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 Ta2CuO6, 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. |
|---|---|---|---|---|---|
| — | — | 0.84 | 0.0000 | -2.640 | — |
| — | — | 1.35 | 0.0259 | -2.614 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0325 | -2.497 | — |
| Pmmm (No. 47) | orthorhombic | 0.02 | 0.0375 | -9.166 | 7.92 |
| Pmmm (No. 47) | orthorhombic | 0.07 | 0.0388 | -9.165 | 7.97 |
| Pmm2 (No. 25) | orthorhombic | 0.05 | 0.0425 | -9.161 | 7.92 |
| — | — | 0.67 | 0.0445 | -2.596 | — |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0504 | -2.479 | — |
| Immm (No. 71) | orthorhombic | 0.20 | 0.0505 | -9.153 | 7.91 |
| — | — | 0.00 | 0.0619 | -2.578 | — |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0715 | -9.132 | 8.22 |
| — | — | 1.33 | 0.0864 | -2.554 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ta2CuO6.
Applications
Where Ta2CuO6 is used.
Frequently Asked Questions
Common questions about Ta2CuO6, answered from cross-validated data.
What is Ta2CuO6?
Ta2CuO6 is a metastable, semiconducting spinel oxide used in research for its potential catalytic and electronic properties.
What is Ta2CuO6 used for?
What is the band gap of Ta2CuO6?
Is Ta2CuO6 a metal, semiconductor, or insulator?
Is Ta2CuO6 thermodynamically stable?
What is the crystal structure of Ta2CuO6?
What is the density of Ta2CuO6?
How many polymorphs of Ta2CuO6 are known?
How is Ta2CuO6 synthesized?
What elements does Ta2CuO6 contain?
Where does the data for Ta2CuO6 come from?
How It Compares
Within the spinel oxide catalysts class.
While common spinel-type materials like MgAl2O4 are known for their high thermodynamic stability and structural robustness, Ta2CuO6 occupies a more specialized niche as a metastable oxide. Unlike simpler binary oxides such as CuO or ZnO, which are widely utilized for their well-understood redox properties, Ta2CuO6 provides a more complex coordination environment that can potentially offer distinct catalytic selectivity compared to perovskite-structured siblings like 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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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