Zr2SeN2
Zr2SeN2 is a thermodynamically stable semiconducting ternary compound composed of zirconium, selenium, and nitrogen.
About Zr2SeN2
Zr2SeN2 is a distinct inorganic compound characterized by its semiconducting electronic nature. Its position on the convex hull confirms that it is a thermodynamically stable phase, making it a robust candidate for structural and functional analysis in solid-state chemistry.
Given its unique combination of zirconium, selenium, and nitrogen, this material is of significant interest for researchers investigating new ternary systems. Its stability suggests potential for integration into specialized electronic or optoelectronic device architectures where stable semiconducting behavior is required.
Key Properties
Cross-validated computational properties for Zr2SeN2, 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 Zr2SeN2. 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 Zr2SeN2, 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. |
|---|---|---|---|---|---|
| — | — | 0.61 | 0.0000 | -1.657 | — |
| P63/mmc (No. 194) | hexagonal | 0.42 | 0.0000 | -1.815 | — |
| P63/mmc (No. 194) | hexagonal | 0.34 | 0.0000 | -17.539 | 6.27 |
| P-3m1 (No. 164) | trigonal | 0.31 | 0.0131 | -17.526 | 6.26 |
| P-3m1 (No. 164) | trigonal | 0.63 | 0.0270 | -1.788 | — |
| P-1 (No. 2) | triclinic | — | — | — | 6.38 |
| P2/m (No. 10) | monoclinic | — | — | — | 6.61 |
| P2/m (No. 10) | monoclinic | — | — | — | 6.57 |
| P2/m (No. 10) | monoclinic | — | — | — | 4.83 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.11 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.08 |
Applications
Where Zr2SeN2 is used.
Frequently Asked Questions
Common questions about Zr2SeN2, answered from cross-validated data.
What is Zr2SeN2?
Zr2SeN2 is a thermodynamically stable semiconducting ternary compound composed of zirconium, selenium, and nitrogen.
What is Zr2SeN2 used for?
What is the band gap of Zr2SeN2?
Is Zr2SeN2 a metal, semiconductor, or insulator?
Is Zr2SeN2 thermodynamically stable?
What is the crystal structure of Zr2SeN2?
How many polymorphs of Zr2SeN2 are known?
What elements does Zr2SeN2 contain?
Where does the data for Zr2SeN2 come from?
How It Compares
As a member of the ternary zirconium-selenium-nitrogen system, Zr2SeN2 occupies a unique niche in materials space. It serves as a foundational example of stable, complex chalcogenide-nitride chemistry, providing a benchmark for exploring the electronic and structural diversity within this specific chemical family.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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