Hg3Se4O5
Hg3Se4O5 is a metastable, semiconducting mercury selenium oxide used primarily in fundamental materials research.
About Hg3Se4O5
Hg3Se4O5 is a complex mercury selenium oxide that exhibits semiconducting electronic behavior. As a metastable phase, it represents a unique configuration within the mercury-chalcogen-oxygen chemical space, offering researchers a distinct structural profile for investigation. Its existence is documented across multiple structural databases, highlighting its significance in solid-state chemistry studies. The material is primarily utilized in academic research settings to better understand the coordination environments of mercury in complex oxide frameworks. By exploring its metastable nature, scientists can gain insights into the synthesis and stability limits of mercury-based compounds, which is vital for developing specialized electronic or optical materials.
Key Properties
Cross-validated computational properties for Hg3Se4O5, 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 Hg3Se4O5. 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 Hg3Se4O5, 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. |
|---|---|---|---|---|---|
| — | — | 1.95 | 0.0000 | -0.684 | — |
| P-1 (No. 2) | triclinic | 1.71 | 0.0000 | -0.478 | — |
| P-1 (No. 2) | triclinic | 1.83 | 0.0493 | -4.127 | 6.32 |
| P-1 (No. 2) | triclinic | — | — | — | 7.13 |
| P-1 (No. 2) | triclinic | — | — | — | 6.76 |
| P-1 (No. 2) | triclinic | — | — | — | 6.32 |
| P-1 (No. 2) | triclinic | — | — | — | 6.46 |
Applications
Where Hg3Se4O5 is used.
Frequently Asked Questions
Common questions about Hg3Se4O5, answered from cross-validated data.
What is Hg3Se4O5?
Hg3Se4O5 is a metastable, semiconducting mercury selenium oxide used primarily in fundamental materials research.
What is Hg3Se4O5 used for?
What is the band gap of Hg3Se4O5?
Is Hg3Se4O5 a metal, semiconductor, or insulator?
Is Hg3Se4O5 thermodynamically stable?
What is the crystal structure of Hg3Se4O5?
How many polymorphs of Hg3Se4O5 are known?
What elements does Hg3Se4O5 contain?
Where does the data for Hg3Se4O5 come from?
How It Compares
As a specialized mercury selenium oxide, this compound occupies a niche position in materials science. Unlike more common or stable binary oxides, Hg3Se4O5 serves as a critical example of the structural diversity possible within mercury-containing systems, providing a reference point for understanding how complex stoichiometry influences electronic properties in metastable phases.
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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