Hg2SeO3
Hg2SeO3 is a thermodynamically stable, semiconducting mercury selenite compound characterized by a well-defined structural profile.
About Hg2SeO3
Hg2SeO3 is a thermodynamically stable inorganic compound composed of mercury, selenium, and oxygen. As a member of the metal selenite family, it exhibits semiconducting electronic properties that make it a subject of interest for fundamental materials research. Its position on the convex hull indicates high stability under standard conditions.
With multiple reported structures across various databases, this compound is a well-documented material in solid-state chemistry. Its unique combination of heavy metal cations and oxyanion groups allows for diverse structural arrangements, which are critical for understanding the electronic behavior of mercury-based chalcogenides.
Key Properties
Cross-validated computational properties for Hg2SeO3, 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 Hg2SeO3. 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 Hg2SeO3, 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. |
|---|---|---|---|---|---|
| Ibam (No. 72) | orthorhombic | 2.33 | 0.0000 | -4.085 | 7.02 |
| — | — | 2.30 | 0.0000 | -0.757 | — |
| P21/c (No. 14) | monoclinic | 2.19 | 0.0059 | -4.079 | 7.13 |
| Cmc21 (No. 36) | orthorhombic | 2.32 | 0.0060 | -4.079 | 7.55 |
| — | — | 2.24 | 0.0070 | -0.750 | — |
| — | — | 2.08 | 0.0077 | -0.750 | — |
| P21/c (No. 14) | monoclinic | 2.14 | 0.0143 | -0.507 | — |
| Ibam (No. 72) | orthorhombic | 2.29 | 0.0278 | -0.493 | — |
| — | — | 0.00 | 0.0365 | -0.721 | — |
| Ibam (No. 72) | orthorhombic | — | — | — | 6.96 |
| Ibam (No. 72) | orthorhombic | — | — | — | 6.50 |
| Ibam (No. 72) | orthorhombic | — | — | — | 6.66 |
Applications
Where Hg2SeO3 is used.
Frequently Asked Questions
Common questions about Hg2SeO3, answered from cross-validated data.
What is Hg2SeO3?
Hg2SeO3 is a thermodynamically stable, semiconducting mercury selenite compound characterized by a well-defined structural profile.
What is Hg2SeO3 used for?
What is the band gap of Hg2SeO3?
Is Hg2SeO3 a metal, semiconductor, or insulator?
Is Hg2SeO3 thermodynamically stable?
What is the crystal structure of Hg2SeO3?
What is the density of Hg2SeO3?
How many polymorphs of Hg2SeO3 are known?
What elements does Hg2SeO3 contain?
Where does the data for Hg2SeO3 come from?
How It Compares
As a distinct mercury-based selenite, Hg2SeO3 serves as a representative example of the structural complexity found in heavy-metal oxyanion systems. While it shares the general characteristics of mercury-based semiconductors, its specific stoichiometry and stable phase configuration distinguish it as a foundational material for investigating the interplay between mercury coordination and selenium-oxygen bonding networks.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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