HgSeO3
HgSeO3 is a thermodynamically stable semiconducting compound containing mercury, selenium, and oxygen.
About HgSeO3
HgSeO3 is a distinct inorganic compound composed of mercury, selenium, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of these elements that is well-represented in structural databases. Its electronic character as a semiconductor makes it an intriguing subject for fundamental research into mercury-based chalcogenide oxides. The material's stability and electronic behavior suggest it may serve as a building block for specialized functional materials where precise control over electronic properties is required. Its presence across multiple structural databases highlights its significance in the study of complex ternary oxides.
Key Properties
Cross-validated computational properties for HgSeO3, 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 HgSeO3. 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 HgSeO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.56 | 0.0000 | -4.778 | 7.13 |
| Pnma (No. 62) | orthorhombic | 2.31 | 0.0000 | -0.625 | — |
| — | — | 2.29 | 0.0000 | -0.853 | — |
| Pnma (No. 62) | orthorhombic | 2.31 | 0.0001 | -0.625 | — |
| P21/c (No. 14) | monoclinic | 2.58 | 0.0007 | -4.778 | 6.81 |
| — | — | 2.17 | 0.0032 | -0.850 | — |
| — | — | 2.41 | 0.0034 | -0.849 | — |
| P21/c (No. 14) | monoclinic | 2.25 | 0.0049 | -4.774 | 6.88 |
| P21/c (No. 14) | monoclinic | 2.50 | 0.0105 | -0.615 | — |
| — | — | 2.62 | 0.0291 | -0.824 | — |
| — | — | 1.81 | 0.0524 | -0.800 | — |
| — | — | 0.31 | 0.3346 | -0.518 | — |
Applications
Where HgSeO3 is used.
Frequently Asked Questions
Common questions about HgSeO3, answered from cross-validated data.
What is HgSeO3?
HgSeO3 is a thermodynamically stable semiconducting compound containing mercury, selenium, and oxygen.
What is HgSeO3 used for?
What is the band gap of HgSeO3?
Is HgSeO3 a metal, semiconductor, or insulator?
Is HgSeO3 thermodynamically stable?
What is the crystal structure of HgSeO3?
What is the density of HgSeO3?
How many polymorphs of HgSeO3 are known?
What elements does HgSeO3 contain?
Where does the data for HgSeO3 come from?
How It Compares
As a unique ternary compound, HgSeO3 occupies a specialized niche in materials science. Without direct structural siblings in this specific class, it serves as a primary reference point for understanding the interplay between heavy metal cations and oxyanion frameworks in semiconducting systems.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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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