Hg2SeO4
Hg2SeO4 is a semiconducting mercury selenate compound that is considered thermodynamically stable enough to be a viable target for laboratory synthesis.
About Hg2SeO4
Hg2SeO4 is a mercury-based selenate compound characterized by its semiconducting electronic nature. Its structural arrangement and chemical composition place it as a distinct entry within inorganic selenate chemistry, reflecting the complex bonding environments typical of mercury-oxygen-selenium systems.
Because this material is identified as near-hull, it is considered a promising candidate for experimental synthesis and further characterization. The existence of multiple reported structures across databases underscores its significance as a subject of interest for researchers investigating stable mercury-containing compounds.
Key Properties
Cross-validated computational properties for Hg2SeO4, 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 Hg2SeO4. 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 Hg2SeO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.09 | 0.0133 | -0.727 | — |
| P2/c (No. 13) | monoclinic | 1.44 | 0.0162 | -4.330 | 6.55 |
| — | — | 1.10 | 0.0501 | -0.691 | — |
| P2/c (No. 13) | monoclinic | 1.73 | 0.0732 | -0.443 | — |
| P2/c (No. 13) | monoclinic | — | — | — | 7.30 |
| P2/c (No. 13) | monoclinic | — | — | — | 6.55 |
| P2/c (No. 13) | monoclinic | — | — | — | 7.06 |
| P2/c (No. 13) | monoclinic | — | — | — | 6.74 |
Applications
Where Hg2SeO4 is used.
Frequently Asked Questions
Common questions about Hg2SeO4, answered from cross-validated data.
What is Hg2SeO4?
Hg2SeO4 is a semiconducting mercury selenate compound that is considered thermodynamically stable enough to be a viable target for laboratory synthesis.
What is Hg2SeO4 used for?
What is the band gap of Hg2SeO4?
Is Hg2SeO4 a metal, semiconductor, or insulator?
Is Hg2SeO4 thermodynamically stable?
What is the crystal structure of Hg2SeO4?
What is the density of Hg2SeO4?
How many polymorphs of Hg2SeO4 are known?
What elements does Hg2SeO4 contain?
Where does the data for Hg2SeO4 come from?
How It Compares
As a unique mercury selenate, this compound serves as a critical reference point for understanding the structural diversity and electronic behavior of mercury-based oxoanion materials, providing a baseline for future studies in this chemical space.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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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