H4IN
This compound is an inorganic chemical species containing hydrogen, iodine, and nitrogen. It is primarily studied in specialized chemical research contexts involving nitrogen-based compounds and their interactions with halogens.
Overview
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.
3.65–3.76 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
11
4 databases, 2 space groups
Crystallography
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) | — | — | — | — | — |
| — | — | — | — | — | 2.38 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 2.47 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 2.89 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 2.88 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 2.91 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 2.48 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 2.50 |
Uses
Applications
Where H4IN is used.
Chemical researchLaboratory synthesis
Reference
Frequently Asked Questions
Common questions about H4IN, answered from cross-validated data.
What is H4IN?
This compound is an inorganic chemical species containing hydrogen, iodine, and nitrogen. It is primarily studied in specialized chemical research contexts involving nitrogen-based compounds and their interactions with halogens.
More questions
What is H4IN used for?
H4IN is used in chemical research and laboratory synthesis.
What is the band gap of H4IN?
H4IN has a DFT-computed band gap of 3.65–3.76 eV across 11 reported structures.
Is H4IN a metal, semiconductor, or insulator?
With a wide band gap up to 3.76 eV it is an insulator / wide-band-gap material.
Is H4IN thermodynamically stable?
Yes — H4IN sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of H4IN?
The lowest-energy reported polymorph of H4IN is tetragonal symmetry, space group P4/nmm (No. 129).
What is the density of H4IN?
The computed density of the ground-state structure of H4IN is 2.88 g/cm³.
How many polymorphs of H4IN are known?
11 structures of H4IN are reported across 4 databases, spanning 2 distinct space groups.
What elements does H4IN contain?
H4IN contains H, I, and N (3 elements).
Where does the data for H4IN come from?
H4IN data is cross-referenced from materials_project, jarvis, omat24, mpaloe.
Explore
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- mpaloe — Data from mpaloe.
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