H4IN
H4IN is a thermodynamically stable, insulating hydride material utilized in the study of advanced hydrogen storage systems.
About H4IN
H4IN is a specialized hydrogen storage hydride that occupies a stable position on the thermodynamic convex hull. As a wide-band-gap insulator, it represents a unique electronic configuration within the broader family of metal and non-metal hydrides, offering distinct structural properties for hydrogen containment applications. Its status as a data-rich material, supported by numerous reported structures across multiple databases, highlights its significance in computational materials science. Researchers study this compound to better understand the fundamental interactions governing hydrogen density and stability in complex hydride systems, which are essential for developing next-generation energy storage solutions.
Key Properties
Cross-validated computational properties for H4IN, aggregated across 4 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 H4IN, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 3.65 | 0.0000 | -4.480 | 2.88 |
| Imm2 (No. 44) | orthorhombic | 3.76 | 0.0062 | -4.474 | 2.49 |
| Imm2 (No. 44) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 2.88 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 2.91 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 2.89 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 2.47 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 2.50 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 2.48 |
| — | — | — | — | — | 2.38 |
Applications
Where H4IN is used.
Frequently Asked Questions
Common questions about H4IN, answered from cross-validated data.
What is H4IN?
H4IN is a thermodynamically stable, insulating hydride material utilized in the study of advanced hydrogen storage systems.
What is H4IN used for?
What is the band gap of H4IN?
Is H4IN a metal, semiconductor, or insulator?
Is H4IN thermodynamically stable?
What is the crystal structure of H4IN?
What is the density of H4IN?
How many polymorphs of H4IN are known?
What elements does H4IN contain?
Where does the data for H4IN come from?
How It Compares
Within the hydrogen storage hydrides class.
Within the class of hydrogen storage hydrides, H4IN distinguishes itself from more traditional ionic or covalent hydrides like LiH or MgH2 through its specific elemental composition and insulating nature. While conventional members like CaH2 are widely utilized for their established reactivity and hydrogen release profiles, H4IN provides a unique structural alternative that expands the chemical space available for exploring high-density hydrogen storage mechanisms.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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