Ba2Cu2S6Y2
Ba2Cu2S6Y2 is a stable, semiconducting quaternary sulfide compound containing barium, copper, sulfur, and yttrium.
About Ba2Cu2S6Y2
Ba2Cu2S6Y2 is a complex quaternary sulfide compound composed of barium, copper, sulfur, and yttrium. As a thermodynamically stable material residing on the convex hull, it represents a robust structural arrangement of these elements that is well-suited for further investigation in solid-state chemistry.
This compound exhibits semiconducting electronic character, making it a subject of interest for researchers exploring functional materials with tunable transport properties. Its existence across multiple structural databases highlights its significance as a reproducible and stable phase within the broader landscape of chalcogenide materials.
Key Properties
Cross-validated computational properties for Ba2Cu2S6Y2, 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 Ba2Cu2S6Y2, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 1.18 | 0.0000 | -6.107 | 4.53 |
| Cmcm (No. 63) | — | — | — | — | — |
| — | — | — | — | — | 4.28 |
Applications
Where Ba2Cu2S6Y2 is used.
Frequently Asked Questions
Common questions about Ba2Cu2S6Y2, answered from cross-validated data.
What is Ba2Cu2S6Y2?
Ba2Cu2S6Y2 is a stable, semiconducting quaternary sulfide compound containing barium, copper, sulfur, and yttrium.
What is Ba2Cu2S6Y2 used for?
What is the band gap of Ba2Cu2S6Y2?
Is Ba2Cu2S6Y2 a metal, semiconductor, or insulator?
Is Ba2Cu2S6Y2 thermodynamically stable?
What is the crystal structure of Ba2Cu2S6Y2?
What is the density of Ba2Cu2S6Y2?
How many polymorphs of Ba2Cu2S6Y2 are known?
What elements does Ba2Cu2S6Y2 contain?
Where does the data for Ba2Cu2S6Y2 come from?
How It Compares
As a unique quaternary sulfide, Ba2Cu2S6Y2 occupies a specialized niche in materials science, serving as a stable representative of complex multinary chalcogenides that warrant further exploration for their potential electronic and optoelectronic utility.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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