HgSO4
mercuric sulfate · mercury(II) sulfate
Mercuric sulfate is a thermodynamically stable, semiconducting mercury salt widely used as a chemical reagent and catalyst in various industrial and laboratory applications.
About mercuric sulfate
Mercuric sulfate is a stable inorganic compound that exists as a white, crystalline solid. Its electronic character as a semiconductor makes it an interesting subject for study within the broader landscape of mercury-based salts. Being thermodynamically stable on the convex hull, it maintains a robust structural integrity under standard conditions. The compound is well-documented in crystallographic databases, reflecting its historical significance in chemical research and industrial processes. It is primarily utilized as a reagent and catalyst, particularly in organic synthesis where mercury-mediated reactions are required. Its ability to facilitate specific chemical transformations underscores its utility in laboratory and manufacturing settings.
Key Properties
Cross-validated computational properties for mercuric sulfate, 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 HgSO4. 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 HgSO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.72 | 0.0000 | -1.317 | — |
| Pmn21 (No. 31) | orthorhombic | 1.38 | 0.0000 | -1.016 | — |
| Pmn21 (No. 31) | orthorhombic | 1.35 | 0.0000 | -5.510 | 6.40 |
| — | — | 1.72 | 0.0002 | -1.317 | — |
| Pmn21 (No. 31) | orthorhombic | 1.49 | 0.0066 | -1.010 | — |
| — | — | 1.58 | 0.0157 | -1.301 | — |
| — | — | 1.59 | 0.0803 | -1.236 | — |
| P21/c (No. 14) | monoclinic | 0.04 | 0.2087 | -5.301 | 4.71 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 6.52 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 6.49 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 6.46 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 6.02 |
Applications
Where mercuric sulfate is used.
Frequently Asked Questions
Common questions about mercuric sulfate, answered from cross-validated data.
What is HgSO4?
Mercuric sulfate is a thermodynamically stable, semiconducting mercury salt widely used as a chemical reagent and catalyst in various industrial and laboratory applications.
What is HgSO4 used for?
What is the band gap of HgSO4?
Is HgSO4 a metal, semiconductor, or insulator?
Is HgSO4 thermodynamically stable?
What is the crystal structure of HgSO4?
How many polymorphs of HgSO4 are known?
What elements does HgSO4 contain?
Where does the data for HgSO4 come from?
How It Compares
As a mercury-based sulfate, this compound represents a distinct chemical entity that serves as a fundamental example of heavy metal oxo-anion coordination. While it does not share a direct structural family with other common sulfates, it holds a unique role as a stable, semiconducting mercury source that bridges the gap between simple inorganic salts and more complex coordination frameworks.
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.
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