ZrZnN2
ZrZnN2 is a thermodynamically stable semiconducting nitride compound.
About ZrZnN2
ZrZnN2 is a semiconducting ternary nitride that occupies a stable position on the thermodynamic convex hull. Its electronic character makes it an interesting candidate for research into new functional materials that require specific band structures for device integration. The compound has been characterized across multiple structural configurations, indicating a robust presence in materials databases. This structural diversity suggests that ZrZnN2 is a versatile platform for exploring nitride-based semiconductor physics. Its stability profile is particularly notable for researchers investigating long-term material reliability in high-performance applications.
Key Properties
Cross-validated computational properties for ZrZnN2, 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.
Reported Structures
Lowest-energy structures reported for ZrZnN2, 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. |
|---|---|---|---|---|---|
| P3m1 (No. 156) | trigonal | 1.99 | 0.0000 | -13.635 | 6.22 |
| P3m1 (No. 156) | — | — | — | — | — |
| P3m1 (No. 156) | Trigonal | — | — | — | 6.05 |
| P3m1 (No. 156) | Trigonal | — | — | — | 6.44 |
| P3m1 (No. 156) | Trigonal | — | — | — | 5.72 |
| P3m1 (No. 156) | Trigonal | — | — | — | 5.72 |
| P3m1 (No. 156) | Trigonal | — | — | — | 6.22 |
| P3m1 (No. 156) | Trigonal | — | — | — | 5.02 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.41 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.63 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.51 |
Applications
Where ZrZnN2 is used.
Frequently Asked Questions
Common questions about ZrZnN2, answered from cross-validated data.
What is ZrZnN2?
ZrZnN2 is a thermodynamically stable semiconducting nitride compound.
What is ZrZnN2 used for?
What is the band gap of ZrZnN2?
Is ZrZnN2 a metal, semiconductor, or insulator?
Is ZrZnN2 thermodynamically stable?
What is the crystal structure of ZrZnN2?
What is the density of ZrZnN2?
How many polymorphs of ZrZnN2 are known?
What elements does ZrZnN2 contain?
Where does the data for ZrZnN2 come from?
How It Compares
As a distinct ternary nitride, ZrZnN2 serves as a foundational example of stable, semiconducting quaternary-like systems. It represents a unique structural arrangement that bridges the gap between simple binary nitrides and more complex multi-element architectures, providing a benchmark for stability in the broader class of transition metal-zinc nitrides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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