TlBr
Thallium bromide · Thallium(I) bromide
Thallium bromide is an inorganic crystalline compound known for its ability to detect high-energy radiation. It is widely utilized in specialized optical and sensing technologies due to its favorable electronic properties.
BrTl
Overview
Key Properties
Cross-validated computational properties for Thallium bromide, aggregated across 4 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.
1.99–2.30 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
48
4 databases, 13 space groups
Crystallography
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 | 1.99 | 0.0046 | -3.151 | 7.38 |
| Fm-3m (No. 225) | cubic | 2.30 | 0.0047 | -3.151 | 6.32 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.15 |
| Pm-3m (No. 221) | Cubic | — | — | — | 7.07 |
| Pm-3m (No. 221) | Cubic | — | — | — | 7.28 |
| Pm-3m (No. 221) | Cubic | — | — | — | 7.39 |
| P21/m (No. 11) | Monoclinic | — | — | — | 8.97 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 7.18 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 7.04 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 7.38 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 4.70 |
Uses
Applications
Where Thallium bromide is used.
Radiation detectorsInfrared optical componentsScintillation materials
Reference
Frequently Asked Questions
Common questions about Thallium bromide, answered from cross-validated data.
What is TlBr?
Thallium bromide is an inorganic crystalline compound known for its ability to detect high-energy radiation. It is widely utilized in specialized optical and sensing technologies due to its favorable electronic properties.
More questions
What is TlBr used for?
Thallium bromide (TlBr) is used in radiation detectors, infrared optical components, and scintillation materials.
What is the band gap of TlBr?
Thallium bromide (TlBr) has a DFT-computed band gap of 1.99–2.30 eV across 48 reported structures.
Is TlBr a metal, semiconductor, or insulator?
With a band gap up to 2.30 eV it is a semiconductor.
Is TlBr thermodynamically stable?
Yes — Thallium bromide (TlBr) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of TlBr?
The lowest-energy reported polymorph of Thallium bromide (TlBr) is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of TlBr?
The computed density of the ground-state structure of Thallium bromide (TlBr) is 6.91 g/cm³.
How many polymorphs of TlBr are known?
48 structures of TlBr are reported across 4 databases, spanning 13 distinct space groups.
What elements does TlBr contain?
Thallium bromide (TlBr) contains Br and Tl (2 elements).
Where does the data for TlBr come from?
TlBr data is cross-referenced from materials_project, mpaloe, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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