HOF
hypofluorous acid · hydrogen hypofluorite
Hypofluorous acid is a highly unstable and reactive inorganic compound primarily utilized as a potent oxidizing agent in specialized chemical synthesis.
About hypofluorous acid
Hypofluorous acid is a rare and chemically volatile compound consisting of hydrogen, oxygen, and fluorine. As a wide-gap insulator, it exhibits distinct electronic characteristics that set it apart from more common oxyacids. Its structural arrangement is of significant interest to researchers studying the fundamental limits of chemical stability.
Due to its position above the thermodynamic hull, this compound is inherently unstable and prone to rapid decomposition. Despite this, it serves as a powerful reagent in specialized synthetic chemistry, where its ability to act as a highly effective oxygen-transfer agent is utilized in controlled laboratory settings.
Key Properties
Cross-validated computational properties for hypofluorous acid, 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 HOF. 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 HOF, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -1.154 | — |
| P212121 (No. 19) | orthorhombic | 3.18 | 0.3774 | -4.190 | 1.84 |
| — | — | 3.26 | 0.5443 | -0.609 | — |
| P212121 (No. 19) | orthorhombic | 3.20 | 0.5950 | -0.422 | — |
| Pm (No. 6) | monoclinic | 2.26 | 0.6455 | -0.372 | — |
| P4mm (No. 99) | tetragonal | 0.38 | 1.4061 | 0.389 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 2.1351 | 1.118 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 2.73 |
| P21/m (No. 11) | monoclinic | — | — | — | 2.55 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.37 |
Applications
Where hypofluorous acid is used.
Frequently Asked Questions
Common questions about hypofluorous acid, answered from cross-validated data.
What is HOF?
Hypofluorous acid is a highly unstable and reactive inorganic compound primarily utilized as a potent oxidizing agent in specialized chemical synthesis.
What is HOF used for?
What is the band gap of HOF?
Is HOF a metal, semiconductor, or insulator?
Is HOF thermodynamically stable?
What is the crystal structure of HOF?
What is the density of HOF?
How many polymorphs of HOF are known?
What elements does HOF contain?
Where does the data for HOF come from?
How It Compares
As a unique chemical entity, hypofluorous acid operates as a highly reactive outlier within the broader landscape of inorganic oxygen-fluorine compounds, often serving as a specialized tool where standard reagents lack the necessary oxidative potential.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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