Cu4S12Ta4
Cu4S12Ta4 is a stable semiconducting sulfide material composed of copper, sulfur, and tantalum.
About Cu4S12Ta4
Cu4S12Ta4 is a complex ternary sulfide composed of copper, sulfur, and tantalum. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline arrangement within this specific chemical system.
This material exhibits semiconducting electronic character, making it a subject of interest for fundamental solid-state research. Its structural integrity and distinct elemental composition provide a unique platform for investigating charge transport and electronic behavior in multicomponent chalcogenides.
Key Properties
Cross-validated computational properties for Cu4S12Ta4, 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 Cu4S12Ta4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.42 | 0.0000 | -6.741 | 5.69 |
| — | — | — | — | — | 5.59 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Cu4S12Ta4, answered from cross-validated data.
What is Cu4S12Ta4?
Cu4S12Ta4 is a stable semiconducting sulfide material composed of copper, sulfur, and tantalum.
What is the band gap of Cu4S12Ta4?
Is Cu4S12Ta4 a metal, semiconductor, or insulator?
Is Cu4S12Ta4 thermodynamically stable?
What is the crystal structure of Cu4S12Ta4?
What is the density of Cu4S12Ta4?
How many polymorphs of Cu4S12Ta4 are known?
What elements does Cu4S12Ta4 contain?
Where does the data for Cu4S12Ta4 come from?
How It Compares
As a distinct ternary compound, Cu4S12Ta4 serves as a benchmark for stability within the copper-tantalum-sulfur phase space, representing a well-defined structural configuration that is supported by multiple reports across material databases.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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