InBr2
InBr2 is a stable semiconducting compound formed from indium and bromine that is frequently studied for its structural diversity.
About InBr2
InBr2 is a semiconducting inorganic compound composed of indium and bromine. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration for this metal-halide system. Its electronic character makes it a subject of interest for researchers investigating the fundamental behavior of low-valence indium materials. The compound is characterized by a significant degree of structural diversity, with numerous reported configurations across various materials databases. This structural richness highlights its complexity and the potential for tuning its properties through different synthesis pathways. It serves as a valuable model for understanding bonding and stability in halide-based semiconductors.
Key Properties
Cross-validated computational properties for InBr2, 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 InBr2. 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 InBr2, 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 | 2.41 | 0.0000 | -3.163 | 4.18 |
| — | — | 2.17 | 0.0000 | -1.016 | — |
| Pm (No. 6) | monoclinic | 0.00 | 0.1131 | -0.698 | — |
| — | — | 0.00 | 0.1171 | -0.898 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.5503 | -0.260 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.5540 | -0.257 | — |
| — | — | 0.00 | 0.7916 | -0.224 | — |
| P-1 (No. 2) | triclinic | — | — | — | 6.56 |
| Pnna (No. 52) | orthorhombic | — | — | — | 3.92 |
| P1 (No. 1) | triclinic | — | — | — | 3.93 |
| P-1 (No. 2) | triclinic | — | — | — | 4.62 |
| P-1 (No. 2) | triclinic | — | — | — | 3.65 |
Applications
Where InBr2 is used.
Frequently Asked Questions
Common questions about InBr2, answered from cross-validated data.
What is InBr2?
InBr2 is a stable semiconducting compound formed from indium and bromine that is frequently studied for its structural diversity.
What is InBr2 used for?
What is the band gap of InBr2?
Is InBr2 a metal, semiconductor, or insulator?
Is InBr2 thermodynamically stable?
What is the crystal structure of InBr2?
What is the density of InBr2?
How many polymorphs of InBr2 are known?
What elements does InBr2 contain?
Where does the data for InBr2 come from?
How It Compares
As a thermodynamically stable member of the indium-bromine system, InBr2 occupies a distinct position within its chemical class, serving as a primary reference point for studying the interplay between indium oxidation states and halide coordination geometries.
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)
- 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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