GaBr2
Gallium dibromide is an inorganic compound containing gallium in a mixed oxidation state. It is primarily utilized as a specialized reagent in chemical synthesis and as a precursor for the preparation of other gallium-based materials.
BrGa
Overview
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.
3.09–3.36 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.
39
3 databases, 14 space groups
Crystallography
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 | 3.09 | 0.0000 | -3.234 | 3.90 |
| R3c (No. 161) | trigonal | 3.36 | 0.0020 | -3.232 | 3.85 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.83 |
| P1 (No. 1) | Triclinic | — | — | — | 6.30 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 4.32 |
| Ama2 (No. 40) | Orthorhombic | — | — | — | 3.91 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.35 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.75 |
| Cm (No. 8) | Monoclinic | — | — | — | 8.57 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.73 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.94 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.95 |
Uses
Applications
Where GaBr2 is used.
Chemical synthesisMaterials science researchPrecursor for gallium compounds
Reference
Frequently Asked Questions
Common questions about GaBr2, answered from cross-validated data.
What is GaBr2?
Gallium dibromide is an inorganic compound containing gallium in a mixed oxidation state. It is primarily utilized as a specialized reagent in chemical synthesis and as a precursor for the preparation of other gallium-based materials.
More questions
What is GaBr2 used for?
GaBr2 is used in chemical synthesis, materials science research, and precursor for gallium compounds.
What is the band gap of GaBr2?
GaBr2 has a DFT-computed band gap of 3.09–3.36 eV across 39 reported structures.
Is GaBr2 a metal, semiconductor, or insulator?
With a wide band gap up to 3.36 eV it is an insulator / wide-band-gap material.
Is GaBr2 thermodynamically stable?
Yes — GaBr2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of GaBr2?
The lowest-energy reported polymorph of GaBr2 is orthorhombic symmetry, space group Pnna (No. 52).
What is the density of GaBr2?
The computed density of the ground-state structure of GaBr2 is 3.90 g/cm³.
How many polymorphs of GaBr2 are known?
39 structures of GaBr2 are reported across 3 databases, spanning 14 distinct space groups.
What elements does GaBr2 contain?
GaBr2 contains Br and Ga (2 elements).
Where does the data for GaBr2 come from?
GaBr2 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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