TlBr
thallium bromide · thallium(I) bromide
Thallium bromide is a semiconducting salt used primarily for its ability to detect radiation and for its specialized optical properties.
About thallium bromide
Thallium bromide is a robust semiconducting compound that exists as a stable phase on the convex hull. Its electronic properties make it a highly effective material for converting ionizing radiation into electrical signals, which is critical for sensitive detection equipment. Beyond its role in sensors, the material is valued for its unique optical characteristics. It remains a subject of extensive research due to its structural versatility, with numerous reported configurations across scientific databases.
Key Properties
Cross-validated computational properties for thallium 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 TlBr. 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 TlBr, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 2.17 | 0.0000 | -3.155 | 6.91 |
| Pm-3m (No. 221) | cubic | 2.02 | 0.0000 | -0.890 | — |
| — | — | 2.20 | 0.0000 | -1.036 | — |
| Cmcm (No. 63) | orthorhombic | 2.21 | 0.0023 | -0.888 | — |
| Fm-3m (No. 225) | cubic | 2.20 | 0.0041 | -0.886 | — |
| Pm-3m (No. 221) | cubic | 1.99 | 0.0046 | -3.151 | 7.38 |
| Fm-3m (No. 225) | cubic | 2.30 | 0.0047 | -3.151 | 6.32 |
| — | — | 2.30 | 0.0063 | -1.030 | — |
| — | — | 2.18 | 0.0196 | -1.017 | — |
| P-6m2 (No. 187) | hexagonal | 1.94 | 0.0234 | -0.867 | — |
| — | — | 2.02 | 0.0411 | -0.995 | — |
| — | — | 1.93 | 0.0462 | -0.990 | — |
Applications
Where thallium bromide is used.
Frequently Asked Questions
Common questions about thallium bromide, answered from cross-validated data.
What is TlBr?
Thallium bromide is a semiconducting salt used primarily for its ability to detect radiation and for its specialized optical properties.
What is TlBr used for?
What is the band gap of TlBr?
Is TlBr a metal, semiconductor, or insulator?
Is TlBr thermodynamically stable?
What is the crystal structure of TlBr?
How many polymorphs of TlBr are known?
What elements does TlBr contain?
Where does the data for TlBr come from?
How It Compares
As a standalone material of interest, thallium bromide represents a significant member of the thallium halide family. It is distinguished by its favorable combination of electronic and structural stability, allowing it to function reliably in demanding environments where other materials might fail.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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