HgNO3Se
HgNO3Se is a semiconducting mercury-based inorganic compound known for its structural complexity and metastable nature.
About HgNO3Se
HgNO3Se is a complex inorganic compound containing mercury, nitrogen, oxygen, and selenium. As a semiconducting material, it exhibits electronic properties that distinguish it from simple metallic or insulating salts, positioning it as a subject of interest for fundamental materials research. The compound is characterized by structural diversity, with multiple known configurations documented in crystallographic databases. Because it resides above the thermodynamic hull, it is considered a metastable phase, which highlights the intricate synthesis conditions required to stabilize its specific atomic arrangement.
Key Properties
Cross-validated computational properties for HgNO3Se, 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 HgNO3Se. 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 HgNO3Se, 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 | 1.16 | 0.8923 | -4.479 | 4.58 |
| P21/c (No. 14) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.23 |
Frequently Asked Questions
Common questions about HgNO3Se, answered from cross-validated data.
What is HgNO3Se?
HgNO3Se is a semiconducting mercury-based inorganic compound known for its structural complexity and metastable nature.
What is the band gap of HgNO3Se?
Is HgNO3Se a metal, semiconductor, or insulator?
Is HgNO3Se thermodynamically stable?
What is the crystal structure of HgNO3Se?
What is the density of HgNO3Se?
How many polymorphs of HgNO3Se are known?
What elements does HgNO3Se contain?
Where does the data for HgNO3Se come from?
How It Compares
As a unique mercury-based oxyselenide-nitrate, HgNO3Se occupies a specialized niche in inorganic chemistry. Without direct structural siblings in its immediate class, it serves as a distinct example of how multi-anionic frameworks can be engineered to achieve semiconducting behavior in mercury-containing systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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