GaCl2
GaCl2 is a stable, insulating gallium chloride compound characterized by its wide electronic band gap and well-documented structural diversity.
About GaCl2
GaCl2 is a thermodynamically stable inorganic compound composed of gallium and chlorine. As a wide-band-gap insulator, it exhibits distinct electronic characteristics that differentiate it from metallic gallium phases, making it a significant subject for structural research.
With numerous reported structures documented in material databases, this compound serves as a key reference point for understanding the coordination chemistry of gallium halides. Its stability on the convex hull underscores its importance in the synthesis and characterization of complex halide materials.
Key Properties
Cross-validated computational properties for GaCl2, aggregated across 2 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 GaCl2. 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 GaCl2, 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 | 3.86 | 0.0000 | -3.672 | 2.82 |
| — | — | 3.68 | 0.0000 | -1.262 | — |
| — | — | 0.25 | 0.1642 | -1.097 | — |
| — | — | 0.00 | 0.2566 | -1.005 | — |
| — | — | 0.00 | 1.1272 | -0.134 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.08 |
| P1 (No. 1) | triclinic | — | — | — | 4.22 |
| P1 (No. 1) | triclinic | — | — | — | 2.10 |
| P1 (No. 1) | triclinic | — | — | — | 2.70 |
| P1 (No. 1) | triclinic | — | — | — | 3.54 |
| P1 (No. 1) | triclinic | — | — | — | 4.11 |
| P1 (No. 1) | triclinic | — | — | — | 3.69 |
Applications
Where GaCl2 is used.
Frequently Asked Questions
Common questions about GaCl2, answered from cross-validated data.
What is GaCl2?
GaCl2 is a stable, insulating gallium chloride compound characterized by its wide electronic band gap and well-documented structural diversity.
What is GaCl2 used for?
What is the band gap of GaCl2?
Is GaCl2 a metal, semiconductor, or insulator?
Is GaCl2 thermodynamically stable?
What is the crystal structure of GaCl2?
What is the density of GaCl2?
How many polymorphs of GaCl2 are known?
What elements does GaCl2 contain?
Where does the data for GaCl2 come from?
How It Compares
As a unique gallium-chlorine phase, GaCl2 represents a distinct structural arrangement within the broader landscape of gallium halides, serving as a foundational example of stable, insulating stoichiometry in this chemical family.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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