GaF3
gallium trifluoride · gallium(III) fluoride
Gallium trifluoride is a stable, wide-band-gap insulating material frequently utilized in the production of specialized optical glasses and chemical synthesis.
About gallium trifluoride
Gallium trifluoride is a robust, wide-band-gap insulating compound that maintains thermodynamic stability within its chemical system. Its structural versatility is highlighted by a significant number of reported configurations across major materials databases, reflecting its importance in fundamental inorganic research. As a stable fluoride, it serves as a critical precursor in the synthesis of specialized optical materials and complex fluorinated compounds. Its electronic character makes it an essential subject for studies involving wide-gap insulators and their potential integration into advanced electronic or photonic components.
Key Properties
Cross-validated computational properties for gallium trifluoride, 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 GaF3. 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 GaF3, 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. |
|---|---|---|---|---|---|
| — | — | 5.64 | 0.0000 | -2.896 | — |
| R-3c (No. 167) | trigonal | 5.03 | 0.0000 | -2.715 | — |
| R-3c (No. 167) | trigonal | 4.71 | 0.0000 | -5.120 | 4.60 |
| — | — | 5.14 | 0.0186 | -2.877 | — |
| — | — | 5.48 | 0.0235 | -2.872 | — |
| — | — | 5.52 | 0.0281 | -2.868 | — |
| — | — | 5.54 | 0.0374 | -2.858 | — |
| P-1 (No. 2) | triclinic | 4.80 | 0.0494 | -2.665 | — |
| — | — | 5.13 | 0.0506 | -2.845 | — |
| — | — | 5.24 | 0.0566 | -2.839 | — |
| — | — | 5.74 | 0.0726 | -2.823 | — |
| — | — | 4.85 | 0.0789 | -2.817 | — |
Applications
Where gallium trifluoride is used.
Frequently Asked Questions
Common questions about gallium trifluoride, answered from cross-validated data.
What is GaF3?
Gallium trifluoride is a stable, wide-band-gap insulating material frequently utilized in the production of specialized optical glasses and chemical synthesis.
What is GaF3 used for?
What is the band gap of GaF3?
Is GaF3 a metal, semiconductor, or insulator?
Is GaF3 thermodynamically stable?
What is the crystal structure of GaF3?
How many polymorphs of GaF3 are known?
What elements does GaF3 contain?
Where does the data for GaF3 come from?
How It Compares
As a standalone representative of its chemical class in this context, gallium trifluoride serves as a benchmark for stable, wide-band-gap fluorides. Its high structural diversity compared to more limited systems underscores its utility as a foundational material for exploring the behavior of gallium-based halides in various coordination environments.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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