H3F2
H3F2 is a thermodynamically stable, insulating compound composed of hydrogen and fluorine that exhibits a wide electronic band gap.
About H3F2
H3F2 is a unique hydrogen-fluorine compound that exists as a thermodynamically stable phase on the convex hull. As a wide-band-gap insulator, it exhibits distinct electronic characteristics that set it apart from typical metallic or semiconducting hydrogen-based materials.
Its structural complexity is highlighted by a significant number of reported configurations across multiple databases. This diversity in structural arrangements makes it a subject of interest for researchers investigating the fundamental bonding behaviors of light elements under varying conditions.
Key Properties
Cross-validated computational properties for H3F2, 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 H3F2. 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 H3F2, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 9.29 | 0.0000 | -4.598 | 1.25 |
| P1 (No. 1) | triclinic | 8.85 | 0.0000 | -1.221 | — |
| P1 (No. 1) | triclinic | 8.07 | 0.0000 | -4.210 | 1.26 |
| P1 (No. 1) | triclinic | 7.90 | 0.0234 | -4.186 | 1.41 |
| — | — | 8.44 | 0.0794 | -1.296 | — |
| P1 (No. 1) | triclinic | — | — | — | 1.29 |
| P1 (No. 1) | triclinic | — | — | — | 2.74 |
| P1 (No. 1) | triclinic | — | — | — | 1.27 |
| P1 (No. 1) | triclinic | — | — | — | 1.43 |
| P1 (No. 1) | triclinic | — | — | — | 1.41 |
| Pm (No. 6) | monoclinic | — | — | — | 1.96 |
| P1 (No. 1) | triclinic | — | — | — | 1.41 |
Frequently Asked Questions
Common questions about H3F2, answered from cross-validated data.
What is H3F2?
H3F2 is a thermodynamically stable, insulating compound composed of hydrogen and fluorine that exhibits a wide electronic band gap.
What is the band gap of H3F2?
Is H3F2 a metal, semiconductor, or insulator?
Is H3F2 thermodynamically stable?
What is the crystal structure of H3F2?
What is the density of H3F2?
How many polymorphs of H3F2 are known?
What elements does H3F2 contain?
Where does the data for H3F2 come from?
How It Compares
As an unclassified material with no direct structural siblings in this context, H3F2 stands as a distinct entity within the landscape of hydrogen-fluorine chemistry, representing a stable, insulating state that serves as a benchmark for theoretical and experimental studies of high-pressure or exotic phase chemistry.
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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