ClO3Tl
Thallium chlorate
Thallium chlorate is an inorganic salt composed of thallium and chlorate ions. It is primarily utilized in specialized chemical research and as a reagent in laboratory settings.
ClOTl
Overview
Key Properties
Cross-validated computational properties for Thallium chlorate, 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.
4.35 eV
Range across DFT structures
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.
0.062 eV/atom
Best (lowest) across sources
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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 2 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of ClO3Tl. 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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
1
materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for ClO3Tl, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 4.35 | 0.0620 | -4.533 | 5.07 |
| — | — | — | — | — | 4.93 |
| Pnma (No. 62) | orthorhombic | — | — | — | 1.17 |
Uses
Applications
Where Thallium chlorate is used.
Chemical synthesisLaboratory reagent
Reference
Frequently Asked Questions
Common questions about Thallium chlorate, answered from cross-validated data.
What is ClO3Tl?
Thallium chlorate is an inorganic salt composed of thallium and chlorate ions. It is primarily utilized in specialized chemical research and as a reagent in laboratory settings.
More questions
What is ClO3Tl used for?
Thallium chlorate (ClO3Tl) is used in chemical synthesis and laboratory reagent.
What is the band gap of ClO3Tl?
Thallium chlorate (ClO3Tl) has a DFT-computed band gap of 4.35 eV across 3 reported structures.
Is ClO3Tl a metal, semiconductor, or insulator?
With a wide band gap up to 4.35 eV it is an insulator / wide-band-gap material.
Is ClO3Tl thermodynamically stable?
Thallium chlorate (ClO3Tl) has a lowest energy above hull of 0.062 eV/atom (metastable).
What is the crystal structure of ClO3Tl?
The lowest-energy reported polymorph of Thallium chlorate (ClO3Tl) is trigonal symmetry, space group R3m (No. 160).
What is the density of ClO3Tl?
The computed density of the ground-state structure of Thallium chlorate (ClO3Tl) is 5.07 g/cm³.
How many polymorphs of ClO3Tl are known?
3 structures of ClO3Tl are reported across 3 databases, spanning 2 distinct space groups.
What elements does ClO3Tl contain?
Thallium chlorate (ClO3Tl) contains Cl, O, and Tl (3 elements).
Where does the data for ClO3Tl come from?
ClO3Tl data is cross-referenced from materials_project, omat24, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
Analyze ClO3Tl in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →