InBr3
Indium(III) bromide · Indium tribromide
Indium(III) bromide is a stable semiconducting halide compound widely employed as a catalyst in organic synthesis.
About Indium(III) bromide
Indium(III) bromide is a stable inorganic compound consisting of indium and bromine. As a semiconducting material, it exhibits distinct electronic properties that make it a valuable reagent in various chemical transformations and material science studies. Its presence on the convex hull confirms its thermodynamic stability under standard conditions. The compound is well-documented in structural databases, reflecting its significance in laboratory settings. It is primarily utilized for its catalytic capabilities, particularly in promoting complex organic reactions where its specific reactivity provides unique advantages over other metal halides.
Key Properties
Cross-validated computational properties for Indium(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 InBr3. 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 InBr3, 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. |
|---|---|---|---|---|---|
| — | — | 2.72 | 0.0000 | -1.087 | — |
| C2/m (No. 12) | monoclinic | 2.49 | 0.0000 | -3.157 | 4.47 |
| C2/m (No. 12) | monoclinic | 2.31 | 0.0000 | -0.830 | — |
| — | — | 2.51 | 0.0070 | -1.080 | — |
| — | — | 2.64 | 0.0074 | -1.079 | — |
| — | — | 2.64 | 0.0079 | -1.079 | — |
| — | — | 2.17 | 0.0457 | -1.041 | — |
| — | — | 2.77 | 0.0535 | -1.033 | — |
| — | — | 2.49 | 0.0721 | -1.014 | — |
| — | — | 1.02 | 0.0945 | -0.992 | — |
| — | — | 1.12 | 0.1083 | -0.978 | — |
| — | — | 0.80 | 0.1591 | -0.927 | — |
Applications
Where Indium(III) bromide is used.
Frequently Asked Questions
Common questions about Indium(III) bromide, answered from cross-validated data.
What is InBr3?
Indium(III) bromide is a stable semiconducting halide compound widely employed as a catalyst in organic synthesis.
What is InBr3 used for?
What is the band gap of InBr3?
Is InBr3 a metal, semiconductor, or insulator?
Is InBr3 thermodynamically stable?
What is the crystal structure of InBr3?
What is the density of InBr3?
How many polymorphs of InBr3 are known?
What elements does InBr3 contain?
Where does the data for InBr3 come from?
How It Compares
As a prominent indium-based halide, InBr3 serves as a fundamental building block in inorganic chemistry. It is frequently distinguished by its specific coordination chemistry and catalytic efficiency, which allow it to facilitate selective chemical transformations that are often difficult to achieve with other metal-based catalysts.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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