DyF3
Dysprosium trifluoride · Dysprosium(III) fluoride
Dysprosium trifluoride is a stable, insulating rare-earth fluoride compound primarily used in the production of metallic dysprosium and specialized optical components.
About Dysprosium trifluoride
Dysprosium trifluoride is a stable inorganic compound composed of dysprosium and fluorine. As a wide-gap insulator, it exhibits robust electronic properties that make it a reliable material for high-performance applications requiring chemical stability. Its position on the convex hull confirms its thermodynamic favorability, ensuring structural integrity under standard conditions. The compound is frequently utilized in the synthesis of dysprosium metal and as a precursor for various optical materials. Its structural versatility is evidenced by its presence in multiple reported crystalline arrangements, highlighting its significance in materials science research.
Key Properties
Cross-validated computational properties for Dysprosium 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 DyF3. 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 DyF3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 8.86 | 0.0000 | -7.053 | 7.69 |
| — | — | 8.49 | 0.0000 | -4.426 | — |
| — | — | 8.72 | 0.0032 | -4.423 | — |
| — | — | 8.12 | 0.0210 | -4.405 | — |
| — | — | 7.52 | 0.0211 | -4.405 | — |
| P-3c1 (No. 165) | trigonal | 8.84 | 0.0255 | -7.028 | 8.02 |
| — | — | 7.53 | 0.0843 | -4.342 | — |
| — | — | 7.46 | 0.1089 | -4.317 | — |
| — | — | 7.81 | 0.1196 | -4.307 | — |
| — | — | 8.19 | 0.1350 | -4.291 | — |
| — | — | 6.92 | 0.1864 | -4.240 | — |
| — | — | 7.47 | 0.2170 | -4.209 | — |
Applications
Where Dysprosium trifluoride is used.
Patent Landscape
1 patent reference DyF3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 6372306 | Ferroelectric materials with chemical formula A(1-x)BxC(1-y)DyF3, and fabrication thereof | — | — |
Frequently Asked Questions
Common questions about Dysprosium trifluoride, answered from cross-validated data.
What is DyF3?
Dysprosium trifluoride is a stable, insulating rare-earth fluoride compound primarily used in the production of metallic dysprosium and specialized optical components.
What is DyF3 used for?
What is the band gap of DyF3?
Is DyF3 a metal, semiconductor, or insulator?
Is DyF3 thermodynamically stable?
What is the crystal structure of DyF3?
What is the density of DyF3?
How many polymorphs of DyF3 are known?
What elements does DyF3 contain?
Where does the data for DyF3 come from?
How It Compares
As a member of the rare-earth fluoride family, this compound serves as a critical representative of high-stability insulating materials. It functions as a foundational building block for advanced ceramics and optical coatings, maintaining its structural integrity where other, less stable fluorides might degrade.
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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