TlBr3
thallium(III) bromide · thallic bromide
Thallium(III) bromide is an inorganic compound consisting of thallium and bromine. It is primarily utilized as a chemical reagent in specialized laboratory research and synthesis applications.
BrTl
Overview
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.
2.04 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.
77
3 databases, 18 space groups
Crystallography
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 | 2.04 | 0.0000 | -2.612 | 3.09 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.14 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.81 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.88 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.02 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.36 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.71 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.18 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.93 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.24 |
| Pm (No. 6) | Monoclinic | — | — | — | 4.39 |
| P1 (No. 1) | Triclinic | — | — | — | 4.73 |
Uses
Applications
Where thallium(III) bromide is used.
chemical synthesislaboratory reagentcatalysis research
Reference
Frequently Asked Questions
Common questions about thallium(III) bromide, answered from cross-validated data.
What is TlBr3?
Thallium(III) bromide is an inorganic compound consisting of thallium and bromine. It is primarily utilized as a chemical reagent in specialized laboratory research and synthesis applications.
More questions
What is TlBr3 used for?
thallium(III) bromide (TlBr3) is used in chemical synthesis, laboratory reagent, and catalysis research.
What is the band gap of TlBr3?
thallium(III) bromide (TlBr3) has a DFT-computed band gap of 2.04 eV across 77 reported structures.
Is TlBr3 a metal, semiconductor, or insulator?
With a band gap up to 2.04 eV it is a semiconductor.
Is TlBr3 thermodynamically stable?
Yes — thallium(III) bromide (TlBr3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of TlBr3?
The lowest-energy reported polymorph of thallium(III) bromide (TlBr3) is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of TlBr3?
The computed density of the ground-state structure of thallium(III) bromide (TlBr3) is 3.09 g/cm³.
How many polymorphs of TlBr3 are known?
77 structures of TlBr3 are reported across 3 databases, spanning 18 distinct space groups.
What elements does TlBr3 contain?
thallium(III) bromide (TlBr3) contains Br and Tl (2 elements).
Where does the data for TlBr3 come from?
TlBr3 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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