Hg2ClO
Hg2ClO is a semiconducting mercury oxyhalide compound that is considered a promising candidate for laboratory synthesis.
About Hg2ClO
Hg2ClO is a complex mercury-based inorganic compound that exhibits semiconducting electronic properties. Its structural configuration suggests a unique arrangement of mercury, chlorine, and oxygen atoms, positioning it as an intriguing subject for fundamental materials science exploration.
As a near-hull material, this compound is considered a viable candidate for experimental synthesis. Its existence across multiple databases highlights its significance in ongoing efforts to map the chemical space of mercury-containing oxyhalides.
Key Properties
Cross-validated computational properties for Hg2ClO, 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 Hg2ClO. 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 Hg2ClO, 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. |
|---|---|---|---|---|---|
| — | — | 1.82 | 0.0063 | -0.571 | — |
| C2/c (No. 15) | monoclinic | 1.67 | 0.0124 | -0.310 | — |
| P-1 (No. 2) | triclinic | 1.80 | 0.0418 | -0.281 | — |
| C2/c (No. 15) | monoclinic | 1.59 | 0.1675 | -2.428 | 8.52 |
| C2/c (No. 15) | monoclinic | 2.02 | 0.1791 | -2.416 | 6.96 |
| P-1 (No. 2) | triclinic | 2.06 | 0.1839 | -2.411 | 7.13 |
| C2/c (No. 15) | monoclinic | — | — | — | 9.31 |
| C2/c (No. 15) | monoclinic | — | — | — | 9.33 |
| P-1 (No. 2) | triclinic | — | — | — | 7.34 |
| C2/c (No. 15) | monoclinic | — | — | — | 9.34 |
| P-1 (No. 2) | triclinic | — | — | — | 7.48 |
| P-1 (No. 2) | triclinic | — | — | — | 7.13 |
Applications
Where Hg2ClO is used.
Frequently Asked Questions
Common questions about Hg2ClO, answered from cross-validated data.
What is Hg2ClO?
Hg2ClO is a semiconducting mercury oxyhalide compound that is considered a promising candidate for laboratory synthesis.
What is Hg2ClO used for?
What is the band gap of Hg2ClO?
Is Hg2ClO a metal, semiconductor, or insulator?
Is Hg2ClO thermodynamically stable?
What is the crystal structure of Hg2ClO?
How many polymorphs of Hg2ClO are known?
What elements does Hg2ClO contain?
Where does the data for Hg2ClO come from?
How It Compares
As a unique inorganic compound, Hg2ClO represents a specialized entry in the mercury oxyhalide family. It serves as a distinct point of study for researchers investigating how oxygen and chlorine coordination influences the electronic behavior of mercury-based systems.
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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