TaCu3S4
TaCu3S4 is a thermodynamically stable semiconducting ternary sulfide used in materials research.
About TaCu3S4
TaCu3S4 is a semiconducting compound characterized by its thermodynamic stability, as it resides on the convex hull. Its electronic properties make it a subject of interest for researchers investigating complex ternary sulfides and their potential for electronic applications. The material is well-documented, with multiple reported structures across major databases, reflecting its significance in solid-state chemistry. As a stable phase, it serves as a reliable candidate for further experimental and computational exploration in materials science.
Key Properties
Cross-validated computational properties for TaCu3S4, 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 TaCu3S4. 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 TaCu3S4, 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. |
|---|---|---|---|---|---|
| — | — | 2.12 | 0.0000 | -0.768 | — |
| P-43m (No. 215) | cubic | 2.06 | 0.0000 | -0.656 | — |
| P-43m (No. 215) | cubic | 1.93 | 0.0000 | -5.957 | 5.03 |
| — | — | 0.81 | 0.0903 | -0.677 | — |
| P-43m (No. 215) | cubic | — | — | — | 4.82 |
| P-43m (No. 215) | cubic | — | — | — | 4.92 |
| P-43m (No. 215) | cubic | — | — | — | 5.04 |
Applications
Where TaCu3S4 is used.
Frequently Asked Questions
Common questions about TaCu3S4, answered from cross-validated data.
What is TaCu3S4?
TaCu3S4 is a thermodynamically stable semiconducting ternary sulfide used in materials research.
What is TaCu3S4 used for?
What is the band gap of TaCu3S4?
Is TaCu3S4 a metal, semiconductor, or insulator?
Is TaCu3S4 thermodynamically stable?
What is the crystal structure of TaCu3S4?
How many polymorphs of TaCu3S4 are known?
What elements does TaCu3S4 contain?
Where does the data for TaCu3S4 come from?
How It Compares
As a distinct ternary sulfide, TaCu3S4 represents a stable structural arrangement within the broader landscape of copper-tantalum-sulfur systems. While it exists as a unique entry without direct structural siblings in this specific dataset, its stability and semiconducting nature position it as a foundational reference point for understanding the phase behavior of similar chalcogenide materials.
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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