Hg3Cl4O
Hg3Cl4O is a stable, semiconducting mercury oxychloride compound characterized by its well-defined structural framework.
About Hg3Cl4O
Hg3Cl4O is a distinct mercury-based oxychloride that exists as a thermodynamically stable phase on the convex hull. Its electronic character is defined by semiconducting behavior, making it an intriguing subject for research into complex halide-oxide systems.
Given the multiple reported structures across various databases, this compound serves as a key reference point for understanding mercury coordination chemistry. Its stability and electronic profile suggest potential utility in specialized optoelectronic or catalytic applications where mercury-based frameworks are required.
Key Properties
Cross-validated computational properties for Hg3Cl4O, 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 Hg3Cl4O. 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 Hg3Cl4O, 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. |
|---|---|---|---|---|---|
| — | — | 1.54 | 0.0027 | -0.742 | — |
| P213 (No. 198) | cubic | 1.40 | 0.0072 | -0.428 | — |
| P213 (No. 198) | cubic | 1.46 | 0.3027 | -2.271 | 5.82 |
| P213 (No. 198) | cubic | — | — | — | 6.03 |
| P213 (No. 198) | cubic | — | — | — | 5.82 |
| P213 (No. 198) | cubic | — | — | — | 6.35 |
| P213 (No. 198) | cubic | — | — | — | 6.09 |
Applications
Where Hg3Cl4O is used.
Frequently Asked Questions
Common questions about Hg3Cl4O, answered from cross-validated data.
What is Hg3Cl4O?
Hg3Cl4O is a stable, semiconducting mercury oxychloride compound characterized by its well-defined structural framework.
What is Hg3Cl4O used for?
What is the band gap of Hg3Cl4O?
Is Hg3Cl4O a metal, semiconductor, or insulator?
Is Hg3Cl4O thermodynamically stable?
What is the crystal structure of Hg3Cl4O?
How many polymorphs of Hg3Cl4O are known?
What elements does Hg3Cl4O contain?
Where does the data for Hg3Cl4O come from?
How It Compares
As a unique mercury oxychloride, this compound represents a specialized niche in inorganic chemistry, serving as a foundational example of stable mercury-halide-oxide architectures that warrant further investigation for their distinct electronic properties.
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)
- 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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