H4I4O12
H4I4O12 is a wide-gap insulating compound that exhibits thermodynamic stability near the convex hull, making it a candidate for further experimental study.
About H4I4O12
H4I4O12 is an insulating compound characterized by a wide electronic band gap. Its structural composition suggests a high degree of complexity, with multiple reported configurations indicating a flexible landscape for potential synthesis and characterization.
As a near-hull material, it occupies a favorable position on the thermodynamic stability landscape. This stability makes it a compelling candidate for experimental investigation, particularly for researchers exploring the intersection of hydrogen, iodine, and oxygen chemistry.
Key Properties
Cross-validated computational properties for H4I4O12, 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 H4I4O12, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 3.10 | 0.0164 | -4.850 | 4.34 |
| Pbca (No. 61) | orthorhombic | 3.06 | 0.0181 | -4.848 | 4.28 |
| — | — | — | — | — | 4.26 |
| — | — | — | — | — | 3.28 |
| — | — | — | — | — | 3.12 |
| P212121 (No. 19) | — | — | — | — | — |
| P212121 (No. 19) | — | — | — | — | — |
| P212121 (No. 19) | — | — | — | — | — |
| P212121 (No. 19) | — | — | — | — | — |
Frequently Asked Questions
Common questions about H4I4O12, answered from cross-validated data.
What is H4I4O12?
H4I4O12 is a wide-gap insulating compound that exhibits thermodynamic stability near the convex hull, making it a candidate for further experimental study.
What is the band gap of H4I4O12?
Is H4I4O12 a metal, semiconductor, or insulator?
Is H4I4O12 thermodynamically stable?
What is the crystal structure of H4I4O12?
What is the density of H4I4O12?
How many polymorphs of H4I4O12 are known?
What elements does H4I4O12 contain?
Where does the data for H4I4O12 come from?
How It Compares
As a standalone entry in this structural class, H4I4O12 serves as a primary reference point for understanding the behavior of complex hydrogen-iodine-oxygen frameworks. Its near-hull status distinguishes it as a viable target for synthesis compared to less stable, higher-energy configurations.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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