HgN2
HgN2 is a semiconducting mercury-nitrogen compound that is thermodynamically unstable and primarily of interest for theoretical structural research.
About HgN2
HgN2 is a binary compound composed of mercury and nitrogen that exhibits semiconducting electronic behavior. Its structural complexity is highlighted by a significant number of reported configurations within material databases, reflecting ongoing interest in its atomic arrangement despite its challenging synthesis profile. The compound is characterized by its thermodynamic instability, as it resides above the hull in energy landscapes. This positioning suggests that while it can be modeled and studied theoretically, it remains a difficult target for experimental realization under ambient conditions.
Key Properties
Cross-validated computational properties for HgN2, 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 HgN2. 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 HgN2, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 2.4540 | 2.454 | — |
| Fd-3m (No. 227) | cubic | 0.92 | 2.7212 | -19.821 | 2.89 |
| — | — | 0.00 | 2.8282 | 2.828 | — |
| P-1 (No. 2) | triclinic | — | — | — | 5.64 |
| P1 (No. 1) | triclinic | — | — | — | 10.53 |
| P1 (No. 1) | triclinic | — | — | — | 9.98 |
| P1 (No. 1) | triclinic | — | — | — | 10.05 |
| P1 (No. 1) | triclinic | — | — | — | 8.59 |
| P1 (No. 1) | triclinic | — | — | — | 7.92 |
| P1 (No. 1) | triclinic | — | — | — | 7.12 |
| P1 (No. 1) | triclinic | — | — | — | 7.54 |
| P1 (No. 1) | triclinic | — | — | — | 4.89 |
Frequently Asked Questions
Common questions about HgN2, answered from cross-validated data.
What is HgN2?
HgN2 is a semiconducting mercury-nitrogen compound that is thermodynamically unstable and primarily of interest for theoretical structural research.
What is the band gap of HgN2?
Is HgN2 a metal, semiconductor, or insulator?
Is HgN2 thermodynamically stable?
What is the crystal structure of HgN2?
What is the density of HgN2?
How many polymorphs of HgN2 are known?
What elements does HgN2 contain?
Where does the data for HgN2 come from?
How It Compares
As a unique binary system, HgN2 represents a distinct case study in mercury-nitrogen chemistry. Unlike more stable, naturally occurring binary nitrides, this compound serves as a critical reference point for understanding the limits of structural stability and the electronic consequences of nitrogen-rich bonding in heavy metal 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)
- 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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