HgN6
HgN6 is a semiconducting mercury-nitrogen compound primarily studied for its high-energy potential and complex structural chemistry.
About HgN6
HgN6 is a nitrogen-rich mercury compound that exhibits semiconducting electronic behavior. Due to its high nitrogen content, it is often investigated for its potential as a high-energy density material, though it remains a complex subject of study in solid-state chemistry.
Because it exists above the thermodynamic hull, HgN6 is considered metastable or unstable under ambient conditions. Its synthesis and characterization are significant for understanding the bonding interactions between heavy metals and nitrogen networks in high-pressure or specialized laboratory environments.
Key Properties
Cross-validated computational properties for HgN6, aggregated across 4 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 HgN6. 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 HgN6, 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. |
|---|---|---|---|---|---|
| Iba2 (No. 45) | orthorhombic | 2.75 | 0.3645 | -14.513 | 3.85 |
| Pca21 (No. 29) | orthorhombic | 2.69 | 0.3646 | -14.513 | 3.93 |
| — | — | 2.33 | 0.5342 | 0.534 | — |
| Pca21 (No. 29) | orthorhombic | 2.46 | 0.7454 | 0.732 | — |
| P1 (No. 1) | triclinic | — | — | — | 5.00 |
| P1 (No. 1) | triclinic | — | — | — | 6.46 |
| C2/m (No. 12) | monoclinic | — | — | — | 8.63 |
Applications
Where HgN6 is used.
Frequently Asked Questions
Common questions about HgN6, answered from cross-validated data.
What is HgN6?
HgN6 is a semiconducting mercury-nitrogen compound primarily studied for its high-energy potential and complex structural chemistry.
What is HgN6 used for?
What is the band gap of HgN6?
Is HgN6 a metal, semiconductor, or insulator?
Is HgN6 thermodynamically stable?
What is the crystal structure of HgN6?
What is the density of HgN6?
How many polymorphs of HgN6 are known?
What elements does HgN6 contain?
Where does the data for HgN6 come from?
How It Compares
As a unique nitrogen-rich mercury compound, HgN6 represents a specialized niche in inorganic chemistry. Unlike more conventional, thermodynamically stable mercury salts, this compound is primarily defined by its high-energy potential and the structural challenges inherent in stabilizing such nitrogen-heavy frameworks.
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.
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