GaCl3
Gallium trichloride · Gallium(III) chloride
Gallium trichloride is a stable, insulating gallium-based salt widely employed as a versatile chemical reagent and catalyst.
About Gallium trichloride
Gallium trichloride is a stable inorganic compound characterized by its insulating electronic nature. Due to its position on the thermodynamic convex hull, it remains a robust and reliable material for various chemical processes. Its high structural diversity, reflected in numerous reported configurations, underscores its utility in complex chemical environments. This compound is widely utilized as a specialized reagent, particularly in organic synthesis and the preparation of other gallium-based materials. Its role as a Lewis acid makes it indispensable for catalyzing specific chemical transformations, while its stability ensures predictable performance in industrial and laboratory settings.
Key Properties
Cross-validated computational properties for Gallium trichloride, 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 GaCl3. 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 GaCl3, 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. |
|---|---|---|---|---|---|
| — | — | 4.23 | 0.0000 | -1.375 | — |
| C2/m (No. 12) | monoclinic | 4.18 | 0.0000 | -3.711 | 2.38 |
| C2/m (No. 12) | monoclinic | 3.92 | 0.0000 | -1.075 | — |
| P-1 (No. 2) | triclinic | 3.92 | 0.0000 | -1.075 | — |
| P-1 (No. 2) | triclinic | 4.21 | 0.0015 | -3.710 | 2.05 |
| — | — | 4.14 | 0.0054 | -1.370 | — |
| — | — | 4.15 | 0.0063 | -1.369 | — |
| — | — | 3.70 | 0.0197 | -1.355 | — |
| — | — | 3.91 | 0.0577 | -1.317 | — |
| Cm (No. 8) | monoclinic | 3.44 | 0.0822 | -0.993 | — |
| — | — | 4.26 | 0.0836 | -1.291 | — |
| — | — | 4.18 | 0.0859 | -1.289 | — |
Applications
Where Gallium trichloride is used.
Frequently Asked Questions
Common questions about Gallium trichloride, answered from cross-validated data.
What is GaCl3?
Gallium trichloride is a stable, insulating gallium-based salt widely employed as a versatile chemical reagent and catalyst.
What is GaCl3 used for?
What is the band gap of GaCl3?
Is GaCl3 a metal, semiconductor, or insulator?
Is GaCl3 thermodynamically stable?
What is the crystal structure of GaCl3?
What is the density of GaCl3?
How many polymorphs of GaCl3 are known?
What elements does GaCl3 contain?
Where does the data for GaCl3 come from?
How It Compares
As a standalone representative of its chemical class, gallium trichloride functions as a primary building block for gallium-based chemistry. Its thermodynamic stability and clear insulating character distinguish it as a foundational material for researchers exploring halide-based precursors without the structural complexity found in more intricate multi-element systems.
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)
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