H5NF2
H5NF2 is a thermodynamically stable, insulating hydrogen storage hydride used in materials science research.
About H5NF2
H5NF2 is a hydrogen-rich compound classified within the hydrogen storage hydride family. Its electronic character as a wide-band-gap insulator suggests a distinct bonding environment that contributes to its overall structural integrity and chemical behavior.
As a thermodynamically stable phase located on the convex hull, this material represents a significant candidate for fundamental studies in gas storage and solid-state chemistry. Its existence across multiple reported structures highlights its importance in understanding complex hydride frameworks.
Key Properties
Cross-validated computational properties for H5NF2, 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 H5NF2. 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 H5NF2, 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. |
|---|---|---|---|---|---|
| — | — | 7.54 | 0.0000 | -1.238 | — |
| Pmna (No. 53) | orthorhombic | 7.19 | 0.0000 | -1.094 | — |
| Pmna (No. 53) | orthorhombic | 6.90 | 0.0000 | -4.871 | 1.58 |
| Pmna (No. 53) | orthorhombic | — | — | — | 1.50 |
| Pmna (No. 53) | orthorhombic | — | — | — | 1.49 |
| Pmna (No. 53) | orthorhombic | — | — | — | 1.52 |
| Pmna (No. 53) | orthorhombic | — | — | — | 1.49 |
| Pmna (No. 53) | orthorhombic | — | — | — | 1.52 |
| Pmna (No. 53) | orthorhombic | — | — | — | 1.50 |
| Pmna (No. 53) | orthorhombic | — | — | — | 1.48 |
Applications
Where H5NF2 is used.
Frequently Asked Questions
Common questions about H5NF2, answered from cross-validated data.
What is H5NF2?
H5NF2 is a thermodynamically stable, insulating hydrogen storage hydride used in materials science research.
What is H5NF2 used for?
What is the band gap of H5NF2?
Is H5NF2 a metal, semiconductor, or insulator?
Is H5NF2 thermodynamically stable?
What is the crystal structure of H5NF2?
How many polymorphs of H5NF2 are known?
What elements does H5NF2 contain?
Where does the data for H5NF2 come from?
How It Compares
Within the hydrogen storage hydrides class.
Unlike binary metal hydrides such as LiH or CaH2, which typically feature ionic bonding, H5NF2 exhibits a more complex arrangement of hydrogen and nitrogen within its lattice. While simple hydrides like MgH2 are widely utilized for their reversible hydrogen capacity, H5NF2 serves as a specialized member of the class, offering unique structural properties that contrast with the more traditional, simpler hydride systems.
Related Compounds
Other Hydrogen Storage Hydrides in the database.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze H5NF2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →