YOF
Yttrium oxyfluoride
Yttrium oxyfluoride is a stable, insulating crystalline compound composed of yttrium, oxygen, and fluorine.
About Yttrium oxyfluoride
Yttrium oxyfluoride is a chemically robust compound that exists as a wide-gap insulator. Its status as a thermodynamically stable phase on the convex hull makes it a significant subject for structural research, with numerous reported configurations across various databases. Its unique electronic character and inherent stability are central to its role in advanced materials science. This compound serves as a critical reference point for understanding the interplay between yttrium, oxygen, and fluorine in crystalline lattices. Its structural versatility allows for diverse configurations, which are essential for investigating the fundamental properties of oxyfluoride systems.
Key Properties
Cross-validated computational properties for Yttrium oxyfluoride, 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 YOF. 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 YOF, 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 | 5.08 | 0.0000 | -4.156 | — |
| R-3m (No. 166) | trigonal | 4.93 | 0.0000 | -8.671 | 5.24 |
| — | — | 5.46 | 0.0006 | -4.128 | — |
| — | — | 5.32 | 0.0009 | -4.128 | — |
| — | — | 5.18 | 0.0062 | -4.122 | — |
| R-3m (No. 166) | trigonal | 5.23 | 0.0077 | -4.148 | — |
| P4/nmm (No. 129) | tetragonal | 5.02 | 0.0079 | -4.148 | — |
| — | — | 5.32 | 0.0088 | -4.120 | — |
| — | — | 5.32 | 0.0093 | -4.119 | — |
| R-3m (No. 166) | trigonal | 5.02 | 0.0118 | -4.144 | — |
| — | — | 5.73 | 0.0154 | -4.113 | — |
| P4/nmm (No. 129) | tetragonal | 4.94 | 0.0177 | -8.653 | 5.14 |
Applications
Where Yttrium oxyfluoride is used.
Frequently Asked Questions
Common questions about Yttrium oxyfluoride, answered from cross-validated data.
What is YOF?
Yttrium oxyfluoride is a stable, insulating crystalline compound composed of yttrium, oxygen, and fluorine.
What is YOF used for?
What is the band gap of YOF?
Is YOF a metal, semiconductor, or insulator?
Is YOF thermodynamically stable?
What is the crystal structure of YOF?
How many polymorphs of YOF are known?
What elements does YOF contain?
Where does the data for YOF come from?
How It Compares
As a thermodynamically stable oxyfluoride, this compound represents a well-defined structural archetype within its chemical family. It serves as a benchmark for stability and electronic insulation, providing a baseline for researchers evaluating the performance of related rare-earth oxyfluoride materials in high-demand environments.
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)
- 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.
- 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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