Hg2IO
Hg2IO is a thermodynamically stable semiconducting material composed of mercury, iodine, and oxygen.
About Hg2IO
Hg2IO is a distinct inorganic compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural arrangement of mercury, iodine, and oxygen atoms.
The material is notable for its structural diversity, supported by multiple reported entries across primary materials databases. Its stability and electronic profile make it a subject of interest for researchers investigating complex mercury-based chalcogenides and halides.
Key Properties
Cross-validated computational properties for Hg2IO, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Hg2IO. 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 Hg2IO, 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. |
|---|---|---|---|---|---|
| — | — | 0.93 | 0.0000 | -0.392 | — |
| C2/c (No. 15) | monoclinic | 0.88 | 0.0167 | -0.164 | — |
| C2/c (No. 15) | monoclinic | 0.92 | 0.0928 | -2.219 | 8.56 |
| C2/c (No. 15) | monoclinic | — | — | — | 8.96 |
Frequently Asked Questions
Common questions about Hg2IO, answered from cross-validated data.
What is Hg2IO?
Hg2IO is a thermodynamically stable semiconducting material composed of mercury, iodine, and oxygen.
What is the band gap of Hg2IO?
Is Hg2IO a metal, semiconductor, or insulator?
Is Hg2IO thermodynamically stable?
What is the crystal structure of Hg2IO?
How many polymorphs of Hg2IO are known?
What elements does Hg2IO contain?
Where does the data for Hg2IO come from?
How It Compares
As a unique entry in its structural class, Hg2IO serves as a benchmark for stability within the mercury-iodine-oxygen system, providing a foundation for understanding the electronic behavior of related quaternary or complex ternary mercury compounds.
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)
- 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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