TaCuO3
TaCuO3 is a metastable semiconducting oxide material primarily studied for its potential utility in catalytic applications.
About TaCuO3
TaCuO3 is a semiconducting oxide that belongs to the broader category of spinel-related catalyst materials. Its electronic structure and metastable nature make it a subject of significant interest for researchers looking to tune catalytic performance through structural variations.
This compound is primarily explored in the context of material science research where its specific stoichiometry offers unique pathways for surface reactivity. By leveraging its semiconducting character, scientists aim to develop more efficient catalysts for complex chemical transformations.
Key Properties
Cross-validated computational properties for TaCuO3, 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 TaCuO3. 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 TaCuO3, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.56 | 0.0331 | -8.665 | 6.91 |
| C2/m (No. 12) | monoclinic | 1.66 | 0.0371 | -2.250 | — |
| R-3c (No. 167) | trigonal | 0.79 | 0.0585 | -2.229 | — |
| — | — | 1.37 | 0.0615 | -2.344 | — |
| — | — | 1.19 | 0.0861 | -2.320 | — |
| — | — | 1.36 | 0.0862 | -2.320 | — |
| — | — | 2.22 | 0.1151 | -2.291 | — |
| — | — | 0.00 | 0.2253 | -2.181 | — |
| — | — | 1.68 | 0.2285 | -2.177 | — |
| — | — | 0.00 | 0.6074 | -1.798 | — |
| — | — | 0.00 | 1.1289 | -1.277 | — |
| — | — | 0.00 | 1.7730 | -0.633 | — |
Applications
Where TaCuO3 is used.
Frequently Asked Questions
Common questions about TaCuO3, answered from cross-validated data.
What is TaCuO3?
TaCuO3 is a metastable semiconducting oxide material primarily studied for its potential utility in catalytic applications.
What is TaCuO3 used for?
What is the band gap of TaCuO3?
Is TaCuO3 a metal, semiconductor, or insulator?
Is TaCuO3 thermodynamically stable?
What is the crystal structure of TaCuO3?
What is the density of TaCuO3?
How many polymorphs of TaCuO3 are known?
What elements does TaCuO3 contain?
Where does the data for TaCuO3 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly stable and widely utilized binary oxides such as ZnO or NiO, TaCuO3 exists in a metastable state that presents both challenges and opportunities for synthesis. While it shares the spinel-related oxide classification with complex structures like LaMnO3 and LaNiO3, its specific combination of tantalum and copper provides a distinct electronic profile compared to the more conventional aluminate-based spinels like MgAl2O4.
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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