Hg3SO6
Hg3SO6 is a stable, semiconducting inorganic compound composed of mercury, sulfur, and oxygen.
About Hg3SO6
Hg3SO6 is a distinct mercury-based sulfate compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration within its chemical system, supported by multiple documented structural variations across scientific databases. Its stability makes it an intriguing subject for fundamental research into mercury-sulfur-oxygen coordination environments. The material is primarily studied for its unique structural motifs and the electronic behavior inherent to its specific atomic arrangement. Such compounds are vital for understanding the complex bonding landscapes of heavy-metal oxo-salts, providing a baseline for researchers investigating the interplay between mercury cations and sulfate polyhedra in solid-state systems.
Key Properties
Cross-validated computational properties for Hg3SO6, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Hg3SO6. 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 Hg3SO6, 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. |
|---|---|---|---|---|---|
| — | — | 0.72 | 0.0000 | -1.029 | — |
| P31 (No. 144) | trigonal | 0.60 | 0.0000 | -0.743 | — |
| P31 (No. 144) | trigonal | 0.58 | 0.0000 | -4.663 | 8.24 |
| P3121 (No. 152) | trigonal | 0.56 | 0.0019 | -4.661 | 8.20 |
| P31 (No. 144) | trigonal | — | — | — | 8.43 |
| P31 (No. 144) | trigonal | — | — | — | 7.71 |
| P3121 (No. 152) | trigonal | — | — | — | 8.45 |
| P31 (No. 144) | trigonal | — | — | — | 8.27 |
| P31 (No. 144) | trigonal | — | — | — | 7.91 |
Frequently Asked Questions
Common questions about Hg3SO6, answered from cross-validated data.
What is Hg3SO6?
Hg3SO6 is a stable, semiconducting inorganic compound composed of mercury, sulfur, and oxygen.
What is the band gap of Hg3SO6?
Is Hg3SO6 a metal, semiconductor, or insulator?
Is Hg3SO6 thermodynamically stable?
What is the crystal structure of Hg3SO6?
How many polymorphs of Hg3SO6 are known?
What elements does Hg3SO6 contain?
Where does the data for Hg3SO6 come from?
How It Compares
As a thermodynamically stable mercury sulfate, this compound serves as a critical reference point for understanding the structural diversity of mercury-based oxo-salts. It occupies a unique position in the landscape of inorganic mercury chemistry, where its specific stoichiometry and electronic character distinguish it from more common or volatile 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Hg3SO6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →