GdF3
Gadolinium trifluoride · Gadolinium fluoride
Gadolinium trifluoride is a stable, semiconducting inorganic compound used primarily in optical and luminescent technologies.
About Gadolinium trifluoride
Gadolinium trifluoride is a thermodynamically stable inorganic compound that exists as a semiconducting material. Its robust structural nature is highlighted by a wide array of documented crystalline phases, reflecting its versatility in solid-state chemistry.
This material is primarily valued for its utility in specialized optical and electronic applications. Its stability and electronic properties make it a significant candidate for host matrices in luminescent devices and thin-film technologies.
Key Properties
Cross-validated computational properties for Gadolinium trifluoride, 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 GdF3. 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 GdF3, 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. |
|---|---|---|---|---|---|
| — | — | 8.41 | 0.0000 | -4.432 | — |
| Fm-3m (No. 225) | cubic | 2.86 | 0.0000 | -9.065 | 8.11 |
| — | — | 8.52 | 0.0127 | -4.420 | — |
| — | — | 8.52 | 0.0129 | -4.420 | — |
| — | — | 8.59 | 0.0184 | -4.414 | — |
| — | — | 8.34 | 0.0268 | -4.406 | — |
| — | — | 7.52 | 0.0538 | -4.379 | — |
| — | — | 8.08 | 0.0613 | -4.371 | — |
| — | — | 7.38 | 0.0961 | -4.336 | — |
| — | — | 7.53 | 0.1425 | -4.290 | — |
| — | — | 7.72 | 0.1548 | -4.278 | — |
| — | — | 7.91 | 0.1562 | -4.276 | — |
Applications
Where Gadolinium trifluoride is used.
Frequently Asked Questions
Common questions about Gadolinium trifluoride, answered from cross-validated data.
What is GdF3?
Gadolinium trifluoride is a stable, semiconducting inorganic compound used primarily in optical and luminescent technologies.
What is GdF3 used for?
What is the band gap of GdF3?
Is GdF3 a metal, semiconductor, or insulator?
Is GdF3 thermodynamically stable?
What is the crystal structure of GdF3?
What is the density of GdF3?
How many polymorphs of GdF3 are known?
What elements does GdF3 contain?
Where does the data for GdF3 come from?
How It Compares
As a standalone representative of its chemical class in this context, gadolinium trifluoride serves as a benchmark for stable rare-earth fluorides. Its ability to maintain thermodynamic stability while exhibiting semiconducting behavior positions it as a reliable material for high-performance applications where structural integrity is paramount.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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