TlCoO3
TlCoO3 is a metastable semiconducting oxide utilized in the study of oxygen-evolution catalysis.
About TlCoO3
TlCoO3 is a semiconducting oxide that functions within the class of oxygen-evolution catalysts. Its metastable nature makes it a subject of significant interest for researchers investigating phase stability and catalytic performance in electrochemical systems.
This compound represents a unique entry in the study of transition metal oxides. By leveraging its electronic characteristics, scientists aim to understand how thallium-based cobaltites contribute to the efficiency of water-splitting reactions and other related catalytic processes.
Key Properties
Cross-validated computational properties for TlCoO3, 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 TlCoO3. 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 TlCoO3, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 0.00 | 0.0072 | -0.950 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0177 | -0.940 | — |
| Pnma (No. 62) | orthorhombic | 0.03 | 0.0379 | -0.919 | — |
| R-3 (No. 148) | trigonal | 0.46 | 0.0671 | -5.968 | 8.84 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0903 | -5.945 | 8.89 |
| P-1 (No. 2) | triclinic | 0.14 | 0.1015 | -5.933 | 9.06 |
| — | — | 0.00 | 0.1057 | -0.991 | — |
| — | — | 0.83 | 0.1077 | -0.989 | — |
| — | — | 0.00 | 0.1135 | -0.983 | — |
| — | — | 0.00 | 0.1137 | -0.983 | — |
| — | — | 0.00 | 0.1474 | -0.949 | — |
| — | — | 0.56 | 0.2059 | -0.891 | — |
Applications
Where TlCoO3 is used.
Frequently Asked Questions
Common questions about TlCoO3, answered from cross-validated data.
What is TlCoO3?
TlCoO3 is a metastable semiconducting oxide utilized in the study of oxygen-evolution catalysis.
What is TlCoO3 used for?
What is the band gap of TlCoO3?
Is TlCoO3 a metal, semiconductor, or insulator?
Is TlCoO3 thermodynamically stable?
What is the crystal structure of TlCoO3?
How many polymorphs of TlCoO3 are known?
What elements does TlCoO3 contain?
Where does the data for TlCoO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly stable and widely utilized LiCoO2 or the common perovskite LaMnO3, TlCoO3 is characterized by its metastable state, which distinguishes it from more robust members of the oxide catalyst family like NiO or BiFeO3.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
- 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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