BaCu4S3
BaCu4S3 is a thermodynamically stable, semiconducting ternary sulfide that is well-documented in structural databases.
About BaCu4S3
BaCu4S3 is a complex ternary sulfide composed of barium, copper, and sulfur. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration within the chalcogenide family, offering reliable chemical behavior for research applications.
This material exhibits semiconducting electronic characteristics, making it an intriguing candidate for electronic and optoelectronic studies. Its presence in multiple structural databases highlights its significance as a well-documented compound for those investigating copper-based sulfide semiconductors.
Key Properties
Cross-validated computational properties for BaCu4S3, aggregated across 5 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 BaCu4S3. 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 BaCu4S3, 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. |
|---|---|---|---|---|---|
| — | — | 0.87 | 0.0000 | -0.755 | — |
| Cmcm (No. 63) | orthorhombic | 0.03 | 0.0000 | -0.741 | — |
| Cmcm (No. 63) | orthorhombic | 0.03 | 0.0000 | -4.665 | 5.62 |
| — | — | 0.25 | 0.0007 | -0.754 | — |
| Pnma (No. 62) | orthorhombic | 0.45 | 0.0139 | -4.651 | 5.59 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.73 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.61 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.59 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.76 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 5.71 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 5.66 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 5.56 |
Applications
Where BaCu4S3 is used.
Frequently Asked Questions
Common questions about BaCu4S3, answered from cross-validated data.
What is BaCu4S3?
BaCu4S3 is a thermodynamically stable, semiconducting ternary sulfide that is well-documented in structural databases.
What is BaCu4S3 used for?
What is the band gap of BaCu4S3?
Is BaCu4S3 a metal, semiconductor, or insulator?
Is BaCu4S3 thermodynamically stable?
What is the crystal structure of BaCu4S3?
What is the density of BaCu4S3?
How many polymorphs of BaCu4S3 are known?
What elements does BaCu4S3 contain?
Where does the data for BaCu4S3 come from?
How It Compares
As a unique ternary sulfide, BaCu4S3 serves as a distinct representative of complex copper-sulfur frameworks. While it stands as a standalone entry in this context, it contributes to the broader understanding of how alkaline earth metals stabilize copper-rich chalcogenide lattices.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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