Zr2SN2
Zr2SN2 is a thermodynamically stable, semiconducting zirconium-based nitride-sulfide compound.
About Zr2SN2
Zr2SN2 is a distinct inorganic compound composed of zirconium, sulfur, and nitrogen. As a thermodynamically stable material residing on the convex hull, it represents a robust phase within its chemical system, offering structural integrity that is highly valued in materials science research.
This compound exhibits semiconducting electronic character, positioning it as a candidate for specialized electronic and optoelectronic applications. Its presence across multiple structural databases underscores its significance as a well-characterized material of interest for fundamental studies in solid-state chemistry.
Key Properties
Cross-validated computational properties for Zr2SN2, 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 Zr2SN2. 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 Zr2SN2, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.87 | 0.0000 | -1.913 | — |
| — | — | 0.82 | 0.0000 | -1.790 | — |
| P63/mmc (No. 194) | hexagonal | 0.56 | 0.0000 | -9.471 | 5.52 |
| P-3m1 (No. 164) | trigonal | 0.55 | 0.0108 | -9.460 | 5.51 |
| P-3m1 (No. 164) | trigonal | 0.86 | 0.0119 | -1.901 | — |
| — | — | 0.82 | 0.0130 | -1.777 | — |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.58 |
| P2/m (No. 10) | monoclinic | — | — | — | 5.92 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 5.56 |
| P2/m (No. 10) | monoclinic | — | — | — | 4.08 |
| P2/m (No. 10) | monoclinic | — | — | — | 5.69 |
Applications
Where Zr2SN2 is used.
Frequently Asked Questions
Common questions about Zr2SN2, answered from cross-validated data.
What is Zr2SN2?
Zr2SN2 is a thermodynamically stable, semiconducting zirconium-based nitride-sulfide compound.
What is Zr2SN2 used for?
What is the band gap of Zr2SN2?
Is Zr2SN2 a metal, semiconductor, or insulator?
Is Zr2SN2 thermodynamically stable?
What is the crystal structure of Zr2SN2?
What is the density of Zr2SN2?
How many polymorphs of Zr2SN2 are known?
What elements does Zr2SN2 contain?
Where does the data for Zr2SN2 come from?
How It Compares
As a unique nitride-sulfide, Zr2SN2 occupies a specialized niche in materials design. Without direct structural siblings in its immediate class, it stands as a primary reference point for exploring the interplay between transition metals, chalcogens, and pnictogens in stable lattice configurations.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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