TlBr3
thallium(III) bromide · thallic bromide
Thallium(III) bromide is a stable, semiconducting inorganic compound used primarily in chemical synthesis and materials research.
About thallium(III) bromide
Thallium(III) bromide is a distinct inorganic compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined chemical species that has been extensively documented across multiple structural databases.
Its significance lies in its specific coordination chemistry and its utility as a precursor in specialized synthetic pathways. Researchers value this compound for its predictable stability and its role in exploring the broader behavior of thallium-based halides in solid-state systems.
Key Properties
Cross-validated computational properties for thallium(III) bromide, 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 TlBr3. 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 TlBr3, 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 | 1.94 | 0.0000 | -2.612 | 3.09 |
| — | — | 1.44 | 0.0000 | -0.711 | — |
| C2/m (No. 12) | monoclinic | 0.97 | 0.0000 | -0.460 | — |
| — | — | 2.05 | 0.0034 | -0.708 | — |
| — | — | 1.33 | 0.0474 | -0.664 | — |
| — | — | 0.00 | 0.1112 | -0.600 | — |
| — | — | 0.50 | 0.1186 | -0.593 | — |
| — | — | 0.58 | 0.1454 | -0.566 | — |
| — | — | 0.00 | 0.2847 | -0.426 | — |
| — | — | 0.00 | 0.4114 | -0.300 | — |
| — | — | 0.00 | 0.4387 | -0.272 | — |
| — | — | 0.00 | 0.4411 | -0.270 | — |
Applications
Where thallium(III) bromide is used.
Frequently Asked Questions
Common questions about thallium(III) bromide, answered from cross-validated data.
What is TlBr3?
Thallium(III) bromide is a stable, semiconducting inorganic compound used primarily in chemical synthesis and materials research.
What is TlBr3 used for?
What is the band gap of TlBr3?
Is TlBr3 a metal, semiconductor, or insulator?
Is TlBr3 thermodynamically stable?
What is the crystal structure of TlBr3?
What is the density of TlBr3?
How many polymorphs of TlBr3 are known?
What elements does TlBr3 contain?
Where does the data for TlBr3 come from?
How It Compares
As a standalone entry in this context, thallium(III) bromide serves as a primary reference point for trivalent thallium halides. Its position on the convex hull distinguishes it as a stable benchmark for studying the electronic and structural evolution of heavy metal bromides.
Data sources & attribution
- 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)
- 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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