HgNO4
HgNO4 is a metastable, semiconducting inorganic compound used primarily in materials science research to explore complex mercury-based chemical structures.
About HgNO4
HgNO4 is a complex inorganic compound characterized by its semiconducting electronic nature. As a metastable material, it represents a delicate balance of chemical bonding that is of significant interest for fundamental research into mercury-nitrogen-oxygen systems. Its existence across multiple structural configurations highlights the intricate coordination chemistry possible within this composition.
This compound serves as a subject of study for scientists investigating the stability and electronic behavior of mercury-based oxides and nitrates. Its metastable state suggests potential for unique reactivity or phase transitions under specific environmental conditions, making it a valuable entry for those mapping the landscape of complex inorganic materials.
Key Properties
Cross-validated computational properties for HgNO4, 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 HgNO4. 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 HgNO4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.06 | 0.0389 | -0.137 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0822 | -0.093 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0833 | -0.092 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0898 | -5.324 | 4.86 |
| P21/c (No. 14) | monoclinic | 0.18 | 0.0955 | -5.318 | 4.03 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.1751 | -5.238 | 4.13 |
| P21/c (No. 14) | monoclinic | 0.71 | 0.3214 | -5.092 | 3.82 |
| Cm (No. 8) | monoclinic | — | — | — | 10.60 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.93 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.21 |
| P1 (No. 1) | triclinic | — | — | — | 6.26 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.10 |
Applications
Where HgNO4 is used.
Frequently Asked Questions
Common questions about HgNO4, answered from cross-validated data.
What is HgNO4?
HgNO4 is a metastable, semiconducting inorganic compound used primarily in materials science research to explore complex mercury-based chemical structures.
What is HgNO4 used for?
What is the band gap of HgNO4?
Is HgNO4 a metal, semiconductor, or insulator?
Is HgNO4 thermodynamically stable?
What is the crystal structure of HgNO4?
How many polymorphs of HgNO4 are known?
What elements does HgNO4 contain?
Where does the data for HgNO4 come from?
How It Compares
As a unique entry in this chemical space, HgNO4 stands as a distinct example of a metastable semiconducting material. Without direct structural siblings in this specific classification, it serves as a primary reference point for understanding how mercury integrates into complex nitrogen-oxygen frameworks.
Data sources & attribution
- 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.
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