Tl2CrO4
Thallium chromate
Tl2CrO4 is a semiconducting thallium chromate compound recognized for its potential utility in catalytic applications.
About Thallium chromate
Tl2CrO4 is a semiconducting oxide that belongs to the broader category of spinel-related catalytic materials. Its structural configuration and electronic properties make it a subject of interest for researchers investigating specialized inorganic catalysts. Given its near-hull thermodynamic stability, it is considered a viable candidate for synthesis and experimental characterization in materials science laboratories.
This compound is primarily studied for its potential roles in chemical processing and catalytic applications where specific electronic transitions are required. As a thallium-based chromate, it offers a distinct chemical environment compared to more common transition metal oxides, providing a unique platform for exploring surface reactivity and electronic behavior in complex oxide systems.
Key Properties
Cross-validated computational properties for Thallium chromate, 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 Tl2CrO4. 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 Tl2CrO4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.22 | 0.0000 | -1.592 | — |
| Pnma (No. 62) | orthorhombic | 2.52 | 0.0119 | -6.397 | 6.96 |
| C2/m (No. 12) | monoclinic | 2.39 | 0.0143 | -6.394 | 7.04 |
| — | — | 2.40 | 0.2376 | -1.465 | — |
| — | — | 2.23 | 0.2396 | -1.463 | — |
| — | — | 0.00 | 0.7218 | -0.981 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 6.98 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.95 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.56 |
| Pnma (No. 62) | orthorhombic | — | — | — | — |
| C2/m (No. 12) | monoclinic | — | — | — | 6.71 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.02 |
Applications
Where Thallium chromate is used.
Frequently Asked Questions
Common questions about Thallium chromate, answered from cross-validated data.
What is Tl2CrO4?
Tl2CrO4 is a semiconducting thallium chromate compound recognized for its potential utility in catalytic applications.
What is Tl2CrO4 used for?
What is the band gap of Tl2CrO4?
Is Tl2CrO4 a metal, semiconductor, or insulator?
Is Tl2CrO4 thermodynamically stable?
What is the crystal structure of Tl2CrO4?
How many polymorphs of Tl2CrO4 are known?
What elements does Tl2CrO4 contain?
Where does the data for Tl2CrO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse group of spinel oxide catalysts, Tl2CrO4 occupies a specialized niche compared to more ubiquitous materials like ZnO or NiO. While compounds such as MgAl2O4 serve as structural benchmarks for the spinel class, Tl2CrO4 presents a distinct electronic profile that differentiates it from the simpler binary oxides or the more common lanthanum-based perovskites like LaMnO3, highlighting the diversity of catalytic potential within complex oxide chemistries.
Related Compounds
Other Spinel Oxide 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)
- 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.
Analyze Tl2CrO4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →