PrF3
praseodymium(III) fluoride · praseodymium trifluoride
Praseodymium(III) fluoride is a stable, wide-gap insulating rare-earth salt commonly used in optical coatings and chemical synthesis.
About praseodymium(III) fluoride
Praseodymium(III) fluoride is a thermodynamically stable inorganic compound characterized by its insulating electronic nature. As a robust fluoride, it maintains structural integrity across a wide range of conditions, making it a reliable material for high-performance applications. Its stability is underscored by its presence on the convex hull, indicating a highly favorable energetic state. Due to its extensive documentation in structural databases, it serves as a well-understood reference point for rare-earth halide research. It is primarily utilized in optical technologies where its wide-gap electronic properties prevent unwanted absorption, and it serves as a critical chemical precursor for synthesizing other praseodymium-based materials.
Key Properties
Cross-validated computational properties for praseodymium(III) fluoride, 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 PrF3. 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 PrF3, 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. |
|---|---|---|---|---|---|
| — | — | 8.27 | 0.0000 | -4.384 | — |
| P-3c1 (No. 165) | trigonal | 7.78 | 0.0000 | -4.315 | — |
| P-3c1 (No. 165) | trigonal | 7.60 | 0.0000 | -7.041 | 6.28 |
| — | — | 8.37 | 0.0133 | -4.370 | — |
| — | — | 7.86 | 0.0163 | -4.367 | — |
| — | — | 8.27 | 0.0186 | -4.365 | — |
| — | — | 8.27 | 0.0199 | -4.364 | — |
| — | — | 8.27 | 0.0205 | -4.363 | — |
| — | — | 0.00 | 0.0345 | -4.349 | — |
| — | — | 6.96 | 0.1208 | -4.263 | — |
| P63/mcm (No. 193) | hexagonal | 5.56 | 0.1395 | -4.175 | — |
| — | — | 6.70 | 0.1437 | -4.240 | — |
Applications
Where praseodymium(III) fluoride is used.
Frequently Asked Questions
Common questions about praseodymium(III) fluoride, answered from cross-validated data.
What is PrF3?
Praseodymium(III) fluoride is a stable, wide-gap insulating rare-earth salt commonly used in optical coatings and chemical synthesis.
What is PrF3 used for?
What is the band gap of PrF3?
Is PrF3 a metal, semiconductor, or insulator?
Is PrF3 thermodynamically stable?
What is the crystal structure of PrF3?
What is the density of PrF3?
How many polymorphs of PrF3 are known?
What elements does PrF3 contain?
Where does the data for PrF3 come from?
How It Compares
As a standalone member of the rare-earth trifluoride family, this compound represents a fundamental building block for fluoride-based optics and ceramics. Its inherent thermodynamic stability and well-characterized structural behavior distinguish it as a reliable, high-purity component in material synthesis compared to less stable or more reactive halide alternatives.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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