BaZrS3
BaZrS3 is a thermodynamically stable semiconducting sulfide material used in advanced electronic and optoelectronic research.
About BaZrS3
BaZrS3 is a semiconducting ternary sulfide that exists in a thermodynamically stable state on the convex hull. Its structural versatility is evidenced by multiple reported configurations, making it a subject of significant interest for materials scientists exploring new chalcogenide frameworks.
This compound represents an important development in the search for stable, functional semiconductors. By leveraging its electronic characteristics, researchers aim to utilize its properties in next-generation light-harvesting and electronic devices where stability and performance are critical.
Key Properties
Cross-validated computational properties for BaZrS3, 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 BaZrS3. 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 BaZrS3, 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 | -1.983 | — |
| Pnma (No. 62) | orthorhombic | 1.06 | 0.0000 | -2.021 | — |
| Pnma (No. 62) | orthorhombic | 1.06 | 0.0000 | -2.021 | — |
| Pnma (No. 62) | orthorhombic | 0.99 | 0.0000 | -6.683 | 4.26 |
| — | — | 0.60 | 0.0359 | -1.947 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.34 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.22 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.29 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaZrS3.
Applications
Where BaZrS3 is used.
Frequently Asked Questions
Common questions about BaZrS3, answered from cross-validated data.
What is BaZrS3?
BaZrS3 is a thermodynamically stable semiconducting sulfide material used in advanced electronic and optoelectronic research.
What is BaZrS3 used for?
What is the band gap of BaZrS3?
Is BaZrS3 a metal, semiconductor, or insulator?
Is BaZrS3 thermodynamically stable?
What is the crystal structure of BaZrS3?
How many polymorphs of BaZrS3 are known?
How is BaZrS3 synthesized?
What elements does BaZrS3 contain?
Where does the data for BaZrS3 come from?
How It Compares
As a distinct ternary sulfide, BaZrS3 serves as a foundational example of stable, semiconducting chalcogenide materials, demonstrating the potential for structural complexity within its 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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