TlBr2
TlBr2 is a thermodynamically stable, semiconducting inorganic compound formed from thallium and bromine.
About TlBr2
TlBr2 is a distinct semiconducting compound composed of thallium and bromine. As a thermodynamically stable material situated on the convex hull, it maintains a robust structural integrity that makes it a subject of significant interest for fundamental research in inorganic chemistry. The compound exhibits a rich structural landscape, supported by a substantial number of reported configurations across major databases. Its electronic character suggests potential utility in specialized optoelectronic or sensing applications where stable, semiconducting inorganic frameworks are required. By providing a reliable structural baseline, it serves as a key reference point for understanding the behavior of thallium-based halides.
Key Properties
Cross-validated computational properties for TlBr2, aggregated across 2 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 TlBr2. 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 TlBr2, 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. |
|---|---|---|---|---|---|
| Pnna (No. 52) | orthorhombic | 1.79 | 0.0000 | -2.891 | 5.42 |
| — | — | 1.62 | 0.0000 | -0.859 | — |
| — | — | 0.16 | 0.0970 | -0.762 | — |
| — | — | 0.00 | 0.1037 | -0.755 | — |
| — | — | 0.00 | 0.4930 | -0.366 | — |
| P-1 (No. 2) | triclinic | — | — | — | 8.12 |
| P1 (No. 1) | triclinic | — | — | — | 5.01 |
| P1 (No. 1) | triclinic | — | — | — | 5.25 |
| P1 (No. 1) | triclinic | — | — | — | 4.87 |
| P-1 (No. 2) | triclinic | — | — | — | 5.97 |
| P-1 (No. 2) | triclinic | — | — | — | 7.12 |
| P-1 (No. 2) | triclinic | — | — | — | 3.71 |
Applications
Where TlBr2 is used.
Frequently Asked Questions
Common questions about TlBr2, answered from cross-validated data.
What is TlBr2?
TlBr2 is a thermodynamically stable, semiconducting inorganic compound formed from thallium and bromine.
What is TlBr2 used for?
What is the band gap of TlBr2?
Is TlBr2 a metal, semiconductor, or insulator?
Is TlBr2 thermodynamically stable?
What is the crystal structure of TlBr2?
What is the density of TlBr2?
How many polymorphs of TlBr2 are known?
What elements does TlBr2 contain?
Where does the data for TlBr2 come from?
How It Compares
As a standalone entry in this context, TlBr2 represents a unique structural archetype within the broader family of thallium halides. Its position on the convex hull distinguishes it as a particularly stable configuration, providing a benchmark for exploring the electronic and physical properties of related binary halide systems.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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