DyOF
DyOF is a stable, wide-band-gap insulating compound composed of dysprosium, oxygen, and fluorine.
About DyOF
Dysprosium oxyfluoride is a stable inorganic compound that exhibits insulating electronic behavior. Its position on the convex hull confirms its thermodynamic robustness, making it a reliable candidate for specialized material applications where chemical stability is paramount. The material has been characterized across multiple structural databases, reflecting significant interest in its crystalline arrangements. As a wide-band-gap insulator, it is particularly well-suited for applications requiring high dielectric performance or optical transparency in specific spectral ranges. Its unique combination of rare-earth dysprosium with oxygen and fluorine provides a distinct platform for exploring luminescent or dielectric properties in solid-state chemistry.
Key Properties
Cross-validated computational properties for DyOF, 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 DyOF. 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 DyOF, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 5.26 | 0.0000 | -4.149 | — |
| — | — | 5.21 | 0.0000 | -4.173 | — |
| R-3m (No. 166) | trigonal | 5.01 | 0.0000 | -8.096 | 8.39 |
| — | — | 5.04 | 0.0519 | -4.121 | — |
| — | — | 4.96 | 0.0895 | -4.083 | — |
| — | — | 4.61 | 0.1310 | -4.042 | — |
| — | — | 2.84 | 0.1340 | -4.039 | — |
| Cm (No. 8) | monoclinic | — | — | — | 8.62 |
| Cm (No. 8) | monoclinic | — | — | — | 5.98 |
| Cm (No. 8) | monoclinic | — | — | — | 8.25 |
Applications
Where DyOF is used.
Frequently Asked Questions
Common questions about DyOF, answered from cross-validated data.
What is DyOF?
DyOF is a stable, wide-band-gap insulating compound composed of dysprosium, oxygen, and fluorine.
What is DyOF used for?
What is the band gap of DyOF?
Is DyOF a metal, semiconductor, or insulator?
Is DyOF thermodynamically stable?
What is the crystal structure of DyOF?
How many polymorphs of DyOF are known?
What elements does DyOF contain?
Where does the data for DyOF come from?
How It Compares
As a standalone representative of the rare-earth oxyfluoride family, DyOF serves as a critical reference point for understanding the structural and electronic trends within this class of insulators. Its high thermodynamic stability distinguishes it as a foundational material for researchers investigating the influence of lanthanide contraction on the physical properties of oxyfluoride lattices.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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