YbOF
YbOF is a thermodynamically stable, wide-band-gap insulating compound containing ytterbium, oxygen, and fluorine.
About YbOF
YbOF is a stable, wide-band-gap insulator composed of ytterbium, oxygen, and fluorine. Its position on the convex hull indicates a high degree of thermodynamic stability, making it a robust candidate for research into specialized dielectric or optical materials.
Given its electronic character, this compound serves as an important subject for understanding the behavior of rare-earth oxyfluorides. Its structural diversity, evidenced by multiple reported configurations, highlights its versatility in solid-state chemistry and materials development.
Key Properties
Cross-validated computational properties for YbOF, 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 YbOF. 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 YbOF, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 5.45 | 0.0000 | -19.493 | 9.29 |
| C2/m (No. 12) | monoclinic | 2.28 | 0.0000 | -3.421 | — |
| — | — | 2.34 | 0.1003 | -3.442 | — |
| — | — | 3.49 | 0.1191 | -3.423 | — |
| — | — | 0.62 | 0.1517 | -3.390 | — |
| — | — | 3.06 | 0.1824 | -3.360 | — |
| — | — | 0.50 | 0.2096 | -3.332 | — |
| — | — | 0.00 | 0.3127 | -3.229 | — |
| — | — | 0.00 | 0.3127 | -3.229 | — |
| — | — | 0.00 | 0.3130 | -3.229 | — |
| — | — | 0.00 | 0.4089 | -3.133 | — |
| — | — | 0.00 | 0.5796 | -2.963 | — |
Applications
Where YbOF is used.
Frequently Asked Questions
Common questions about YbOF, answered from cross-validated data.
What is YbOF?
YbOF is a thermodynamically stable, wide-band-gap insulating compound containing ytterbium, oxygen, and fluorine.
What is YbOF used for?
What is the band gap of YbOF?
Is YbOF a metal, semiconductor, or insulator?
Is YbOF thermodynamically stable?
What is the crystal structure of YbOF?
How many polymorphs of YbOF are known?
What elements does YbOF contain?
Where does the data for YbOF come from?
How It Compares
As a stable oxyfluoride, YbOF occupies a distinct niche in materials science where its insulating properties and structural reliability are highly valued. It serves as a foundational example of how rare-earth elements can be integrated into stable, wide-gap frameworks to achieve specific electronic performance.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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