ZrS3
Zirconium trisulfide
Zirconium trisulfide is a stable, semiconducting inorganic compound frequently studied for its potential in advanced electronic and optoelectronic applications.
About Zirconium trisulfide
Zirconium trisulfide is a thermodynamically stable inorganic compound that exists on the convex hull, indicating significant structural robustness. As a semiconducting material, it has garnered substantial interest within the research community, supported by a vast array of reported structural configurations across multiple databases. Its unique electronic character makes it a subject of intense investigation for next-generation optoelectronic and sensing technologies. The compound represents a key example of how transition metal chalcogenides can be tuned for specific functional performance. By leveraging its stable nature, researchers are exploring its potential to serve as a reliable building block in thin-film architectures and electronic components.
Key Properties
Cross-validated computational properties for Zirconium trisulfide, 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 ZrS3. 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 ZrS3, 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. |
|---|---|---|---|---|---|
| — | — | 1.22 | 0.0000 | -1.413 | — |
| P21/m (No. 11) | monoclinic | 1.21 | 0.0000 | -1.357 | — |
| P21/m (No. 11) | monoclinic | 1.10 | 0.0000 | -6.815 | 3.61 |
| — | — | 0.00 | 0.8114 | -0.601 | — |
| — | — | 0.00 | 0.8400 | -0.573 | — |
| — | — | 0.00 | 0.9063 | -0.506 | — |
| — | — | 0.00 | 1.0985 | -0.314 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.23 |
| P1 (No. 1) | triclinic | — | — | — | 3.06 |
| P1 (No. 1) | triclinic | — | — | — | 4.95 |
| P1 (No. 1) | triclinic | — | — | — | 5.44 |
| P1 (No. 1) | triclinic | — | — | — | 2.90 |
Synthesis Routes
Literature-extracted synthesis procedures targeting ZrS3.
Applications
Where Zirconium trisulfide is used.
Frequently Asked Questions
Common questions about Zirconium trisulfide, answered from cross-validated data.
What is ZrS3?
Zirconium trisulfide is a stable, semiconducting inorganic compound frequently studied for its potential in advanced electronic and optoelectronic applications.
What is ZrS3 used for?
What is the band gap of ZrS3?
Is ZrS3 a metal, semiconductor, or insulator?
Is ZrS3 thermodynamically stable?
What is the crystal structure of ZrS3?
How many polymorphs of ZrS3 are known?
How is ZrS3 synthesized?
What elements does ZrS3 contain?
Where does the data for ZrS3 come from?
How It Compares
As a standalone member of its structural family, zirconium trisulfide serves as a primary reference point for understanding the behavior of zirconium-based chalcogenides. Its position on the convex hull highlights its fundamental stability, which distinguishes it from more metastable phases that often require complex synthesis routes to stabilize.
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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