ZnN6
ZnN6 is a wide-gap insulating compound composed of zinc and nitrogen that is currently studied for its complex structural properties.
About ZnN6
ZnN6 is a nitrogen-rich inorganic compound characterized by its wide-band-gap insulating electronic nature. As a material composed of zinc and nitrogen, it represents a complex structural arrangement that has been the subject of significant computational investigation across various structural models.
Due to its position relative to the thermodynamic ground state, this compound is considered metastable or unstable under standard conditions. Its study is primarily focused on understanding high-nitrogen bonding environments and the potential for high-energy density applications in extreme conditions.
Key Properties
Cross-validated computational properties for ZnN6, aggregated across 2 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.
Reported Structures
Lowest-energy structures reported for ZnN6, 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. |
|---|---|---|---|---|---|
| C2 (No. 5) | monoclinic | 3.39 | 0.3763 | -8.732 | 2.54 |
| P21/c (No. 14) | monoclinic | 3.39 | 0.3779 | -8.730 | 2.56 |
| P3221 (No. 154) | trigonal | 3.83 | 0.3782 | -8.730 | 2.55 |
| P1 (No. 1) | triclinic | 3.42 | 0.3989 | -8.709 | 2.36 |
| Pnma (No. 62) | orthorhombic | 2.91 | 0.4432 | -8.665 | 2.28 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.27 |
| R-3m (No. 166) | Trigonal | — | — | — | 5.13 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.21 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.90 |
| P1 (No. 1) | Triclinic | — | — | — | 3.81 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.05 |
| P1 (No. 1) | Triclinic | — | — | — | 6.42 |
Applications
Where ZnN6 is used.
Frequently Asked Questions
Common questions about ZnN6, answered from cross-validated data.
What is ZnN6?
ZnN6 is a wide-gap insulating compound composed of zinc and nitrogen that is currently studied for its complex structural properties.
What is ZnN6 used for?
What is the band gap of ZnN6?
Is ZnN6 a metal, semiconductor, or insulator?
Is ZnN6 thermodynamically stable?
What is the crystal structure of ZnN6?
What is the density of ZnN6?
How many polymorphs of ZnN6 are known?
What elements does ZnN6 contain?
Where does the data for ZnN6 come from?
How It Compares
As a unique nitrogen-rich zinc system, ZnN6 serves as a specialized case study in high-nitrogen chemistry. Unlike more conventional stable zinc-nitrogen binaries, this compound highlights the challenges in synthesizing and stabilizing nitrogen-rich frameworks that exist above the thermodynamic hull.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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