H6I6N4
H6I6N4 is a semiconducting, nitrogen-containing hydride material currently studied for its structural properties in the field of hydrogen storage.
About H6I6N4
H6I6N4 is a nitrogen-rich hydrogen storage hydride characterized by its semiconducting electronic nature. As a complex hydride, it represents a unique arrangement of hydrogen, nitrogen, and iodine, contributing to the diversity of potential hydrogen-carrier materials in solid-state chemistry. Its existence across multiple structural databases highlights ongoing interest in mapping the phase space of nitrogen-based hydrides. Because it sits above the thermodynamic hull, this compound is considered metastable, posing challenges for practical synthesis and long-term stability. Understanding its structural behavior is essential for researchers investigating the fundamental limitations and chemical pathways of complex hydride systems.
Key Properties
Cross-validated computational properties for H6I6N4, 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.
Reported Structures
Lowest-energy structures reported for H6I6N4, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 0.83 | 0.4705 | -3.915 | 3.82 |
| P21/m (No. 11) | — | — | — | — | — |
| — | — | — | — | — | 2.66 |
Applications
Where H6I6N4 is used.
Frequently Asked Questions
Common questions about H6I6N4, answered from cross-validated data.
What is H6I6N4?
H6I6N4 is a semiconducting, nitrogen-containing hydride material currently studied for its structural properties in the field of hydrogen storage.
What is H6I6N4 used for?
What is the band gap of H6I6N4?
Is H6I6N4 a metal, semiconductor, or insulator?
Is H6I6N4 thermodynamically stable?
What is the crystal structure of H6I6N4?
What is the density of H6I6N4?
How many polymorphs of H6I6N4 are known?
What elements does H6I6N4 contain?
Where does the data for H6I6N4 come from?
How It Compares
Within the hydrogen storage hydrides class.
Unlike the highly stable and widely utilized binary hydrides such as LiH or MgH2, H6I6N4 occupies a more complex and less stable position within the class of hydrogen storage materials. While simple hydrides like CaH2 are favored for their robust thermodynamic profiles, H6I6N4 represents a more exotic, nitrogen-containing variant that deviates from the standard metal-hydride paradigm, placing it in a category of experimental interest rather than current industrial application.
Related Compounds
Other Hydrogen Storage Hydrides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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