HgN3
HgN3 is a semiconducting mercury-nitrogen compound that exhibits significant structural diversity despite being thermodynamically unstable.
About HgN3
HgN3 is a semiconducting compound composed of mercury and nitrogen. It represents a complex chemical system, characterized by a significant number of reported structural configurations across scientific databases, reflecting a high degree of interest in its atomic arrangement.
Due to its position above the thermodynamic hull, this material is considered inherently unstable. Its electronic character as a semiconductor makes it a subject of fundamental study for researchers investigating the limits of mercury-nitrogen bonding and the potential for metastable phases.
Key Properties
Cross-validated computational properties for HgN3, aggregated across 5 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 HgN3. 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 HgN3, 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 | 2.16 | 0.2944 | -18.894 | 5.78 |
| — | — | 2.18 | 0.4357 | 0.436 | — |
| P21/c (No. 14) | monoclinic | 2.19 | 0.6533 | 0.642 | — |
| — | — | 0.00 | 1.3678 | 1.368 | — |
| — | — | 0.00 | 3.0308 | 3.031 | — |
| — | — | 0.00 | 3.1271 | 3.127 | — |
| — | — | 0.00 | 3.2346 | 3.235 | — |
| P-1 (No. 2) | triclinic | — | — | — | 7.48 |
| C2 (No. 5) | monoclinic | — | — | — | 3.62 |
| P1 (No. 1) | triclinic | — | — | — | 8.11 |
| P-1 (No. 2) | triclinic | — | — | — | 7.49 |
| P1 (No. 1) | triclinic | — | — | — | 11.48 |
Frequently Asked Questions
Common questions about HgN3, answered from cross-validated data.
What is HgN3?
HgN3 is a semiconducting mercury-nitrogen compound that exhibits significant structural diversity despite being thermodynamically unstable.
What is the band gap of HgN3?
Is HgN3 a metal, semiconductor, or insulator?
Is HgN3 thermodynamically stable?
What is the crystal structure of HgN3?
What is the density of HgN3?
How many polymorphs of HgN3 are known?
What elements does HgN3 contain?
Where does the data for HgN3 come from?
How It Compares
As a unique binary system, HgN3 stands as a distinct subject of study within the broader landscape of metal-nitrogen compounds. Unlike more conventional, thermodynamically stable nitrides, its status as a high-energy, unstable phase places it in a specialized category of materials that require careful synthesis and structural characterization.
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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