GaBr2
GaBr2 is a thermodynamically stable, wide-band-gap insulating compound composed of gallium and bromine.
About GaBr2
GaBr2 is a distinct inorganic compound characterized by its insulating electronic nature and wide band gap. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural arrangement of gallium and bromine atoms. Its stability makes it a significant subject for researchers investigating group thirteen halides. The compound is supported by a robust body of structural data, reflecting its importance in fundamental materials research. While its specific industrial utility is niche, it serves as a critical reference point for understanding the bonding and phase behavior of gallium-based systems in solid-state chemistry.
Key Properties
Cross-validated computational properties for GaBr2, 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 GaBr2. 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 GaBr2, 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 | 3.10 | 0.0000 | -3.234 | 3.90 |
| — | — | 3.03 | 0.0000 | -0.983 | — |
| Pnna (No. 52) | orthorhombic | 2.70 | 0.0000 | -0.783 | — |
| R3c (No. 161) | trigonal | 3.38 | 0.0020 | -3.232 | 3.85 |
| — | — | 3.35 | 0.0036 | -0.980 | — |
| — | — | 0.25 | 0.1200 | -0.863 | — |
| — | — | 0.00 | 0.2070 | -0.776 | — |
| — | — | 0.00 | 0.9522 | -0.031 | — |
| Cm (No. 8) | monoclinic | — | — | — | 7.28 |
| Cm (No. 8) | monoclinic | — | — | — | 9.11 |
| Cm (No. 8) | monoclinic | — | — | — | 4.60 |
| P1 (No. 1) | triclinic | — | — | — | 6.30 |
Applications
Where GaBr2 is used.
Frequently Asked Questions
Common questions about GaBr2, answered from cross-validated data.
What is GaBr2?
GaBr2 is a thermodynamically stable, wide-band-gap insulating compound composed of gallium and bromine.
What is GaBr2 used for?
What is the band gap of GaBr2?
Is GaBr2 a metal, semiconductor, or insulator?
Is GaBr2 thermodynamically stable?
What is the crystal structure of GaBr2?
What is the density of GaBr2?
How many polymorphs of GaBr2 are known?
What elements does GaBr2 contain?
Where does the data for GaBr2 come from?
How It Compares
As a thermodynamically stable member of the gallium bromide family, GaBr2 occupies a unique position in the structural landscape of these halides. It serves as a foundational example of how gallium can adopt specific oxidation states to achieve stability, providing a baseline for comparative studies of other gallium-halogen compounds.
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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