TlCuO2
TlCuO2 is a semiconducting oxide catalyst that is considered a promising, synthesizable candidate for advanced material applications.
About TlCuO2
TlCuO2 is a semiconducting oxide that belongs to the broader family of spinel-related materials. Its position near the thermodynamic hull suggests that it is a viable candidate for experimental synthesis and further characterization in materials science research. The compound's electronic properties make it an intriguing subject for investigating charge transport and catalytic behavior in complex oxide systems. Given its structural classification, it serves as a valuable model for understanding how thallium and copper interactions influence the overall stability and reactivity of the crystal lattice. It is primarily studied for its potential utility in catalytic processes where semiconducting oxides are required to facilitate specific chemical transformations.
Key Properties
Cross-validated computational properties for TlCuO2, 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 TlCuO2. 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 TlCuO2, 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 | 0.0128 | -0.835 | — |
| — | — | 0.00 | 0.0152 | -0.832 | — |
| P21/m (No. 11) | monoclinic | 0.39 | 0.0248 | -5.039 | 6.20 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0452 | -5.019 | 7.81 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0463 | -5.018 | 7.78 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0637 | -0.679 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0641 | -0.678 | — |
| P21/m (No. 11) | monoclinic | 0.47 | 0.0749 | -0.668 | — |
| P63/mmc (No. 194) | hexagonal | — | — | — | 8.09 |
| R-3m (No. 166) | trigonal | — | — | — | 8.07 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 7.81 |
| P21/m (No. 11) | monoclinic | — | — | — | 6.65 |
Applications
Where TlCuO2 is used.
Frequently Asked Questions
Common questions about TlCuO2, answered from cross-validated data.
What is TlCuO2?
TlCuO2 is a semiconducting oxide catalyst that is considered a promising, synthesizable candidate for advanced material applications.
What is TlCuO2 used for?
What is the band gap of TlCuO2?
Is TlCuO2 a metal, semiconductor, or insulator?
Is TlCuO2 thermodynamically stable?
What is the crystal structure of TlCuO2?
What is the density of TlCuO2?
How many polymorphs of TlCuO2 are known?
What elements does TlCuO2 contain?
Where does the data for TlCuO2 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse group of spinel and transition metal oxides, TlCuO2 occupies a unique niche compared to more common binary oxides like CuO or NiO. While materials such as MgAl2O4 represent the classic, highly stable spinel structure, TlCuO2 offers a more complex electronic environment due to the inclusion of heavy thallium cations. Unlike the robust perovskite-structured oxides like LaAlO3 or LaMnO3, TlCuO2 provides a distinct structural pathway for exploring catalytic activity in systems that are not as traditionally stable as the standard aluminum-based spinels.
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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