TlCr3O8
TlCr3O8 is a thermodynamically stable, semiconducting oxide material belonging to the spinel-related class of catalysts.
About TlCr3O8
TlCr3O8 is a distinct member of the spinel oxide catalyst family, characterized by its semiconducting electronic nature. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that is highly favorable for structural studies and material development. Its unique composition of thallium and chromium oxides positions it as a specialized candidate for catalytic applications where specific electronic properties are required. The material is supported by multiple structural reports, reflecting its well-defined nature in solid-state chemistry. This stability makes it an intriguing subject for researchers aiming to understand the interplay between transition metal oxidation states and catalytic performance in complex oxide systems.
Key Properties
Cross-validated computational properties for TlCr3O8, 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.
Reported Structures
Lowest-energy structures reported for TlCr3O8, 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 | 1.83 | 0.0000 | -7.688 | 4.48 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.08 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.47 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.22 |
Applications
Where TlCr3O8 is used.
Frequently Asked Questions
Common questions about TlCr3O8, answered from cross-validated data.
What is TlCr3O8?
TlCr3O8 is a thermodynamically stable, semiconducting oxide material belonging to the spinel-related class of catalysts.
What is TlCr3O8 used for?
What is the band gap of TlCr3O8?
Is TlCr3O8 a metal, semiconductor, or insulator?
Is TlCr3O8 thermodynamically stable?
What is the crystal structure of TlCr3O8?
What is the density of TlCr3O8?
How many polymorphs of TlCr3O8 are known?
What elements does TlCr3O8 contain?
Where does the data for TlCr3O8 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse landscape of spinel and related oxide catalysts, TlCr3O8 occupies a niche position compared to more common binary or perovskite-structured oxides like ZnO, NiO, or LaMnO3. While materials like MgAl2O4 serve as classic structural benchmarks for the spinel class, TlCr3O8 offers a more complex electronic environment due to the presence of thallium, distinguishing it from the simpler transition metal oxides like CuO or Al2O3 that are frequently utilized in industrial catalysis.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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