H8NF5
H8NF5 is a thermodynamically stable, insulating hydrogen storage hydride used in advanced materials research.
About H8NF5
H8NF5 is a specialized hydrogen storage hydride characterized by its insulating electronic nature. Its position on the thermodynamic convex hull highlights its structural stability, making it a significant candidate for fundamental studies in hydrogen-rich material systems.
Researchers value this compound for its unique stoichiometry and the insights it provides into the bonding environments of complex hydrides. Its presence across multiple structural databases underscores its importance as a stable phase in the landscape of hydrogen-bearing materials.
Key Properties
Cross-validated computational properties for H8NF5, 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 H8NF5. 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 H8NF5, 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. |
|---|---|---|---|---|---|
| — | — | 7.90 | 0.0000 | -1.465 | — |
| I41/a (No. 88) | tetragonal | 7.51 | 0.0000 | -1.299 | — |
| I41/a (No. 88) | tetragonal | 7.38 | 0.0000 | -4.708 | 1.53 |
| I41/a (No. 88) | tetragonal | — | — | — | 1.42 |
| I41/a (No. 88) | tetragonal | — | — | — | 1.40 |
| I41/a (No. 88) | tetragonal | — | — | — | 1.40 |
| I41/a (No. 88) | tetragonal | — | — | — | 1.39 |
Applications
Where H8NF5 is used.
Frequently Asked Questions
Common questions about H8NF5, answered from cross-validated data.
What is H8NF5?
H8NF5 is a thermodynamically stable, insulating hydrogen storage hydride used in advanced materials research.
What is H8NF5 used for?
What is the band gap of H8NF5?
Is H8NF5 a metal, semiconductor, or insulator?
Is H8NF5 thermodynamically stable?
What is the crystal structure of H8NF5?
How many polymorphs of H8NF5 are known?
What elements does H8NF5 contain?
Where does the data for H8NF5 come from?
How It Compares
Within the hydrogen storage hydrides class.
Unlike the simpler binary hydrides such as LiH or MgH2, which are often studied for their high gravimetric capacity, H8NF5 occupies a more complex structural niche. It shares the class of hydrogen storage materials with compounds like AlH3 and BH3, yet it distinguishes itself through its specific nitrogen-fluorine framework, offering a different approach to hydrogen density and stability compared to traditional metal hydrides like CaH2.
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)
- 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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