CuS2Sb
CuS2Sb is a thermodynamically stable semiconducting ternary compound composed of copper, sulfur, and antimony.
About CuS2Sb
CuS2Sb is a distinct ternary compound composed of copper, sulfur, and antimony. As a thermodynamically stable material situated on the convex hull, it represents a robust phase that maintains structural integrity under standard conditions. Its semiconducting electronic character makes it an intriguing candidate for investigation in solid-state physics and materials science applications.
The compound is characterized by a significant degree of structural diversity, with multiple reported configurations across various databases. This structural richness suggests that CuS2Sb may exhibit tunable properties depending on its crystalline arrangement, positioning it as a versatile subject for researchers exploring complex chalcogenide systems.
Key Properties
Cross-validated computational properties for CuS2Sb, aggregated across 4 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 CuS2Sb. 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 CuS2Sb, 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 | 0.72 | 0.0000 | -13.460 | 4.95 |
| No. 0 | unknown | — | — | — | 1.25 |
| No. 0 | unknown | — | — | — | 1.25 |
| No. 0 | unknown | — | — | — | 1.25 |
| — | — | — | — | — | 5.05 |
| — | — | — | — | — | — |
Applications
Where CuS2Sb is used.
Frequently Asked Questions
Common questions about CuS2Sb, answered from cross-validated data.
What is CuS2Sb?
CuS2Sb is a thermodynamically stable semiconducting ternary compound composed of copper, sulfur, and antimony.
What is CuS2Sb used for?
What is the band gap of CuS2Sb?
Is CuS2Sb a metal, semiconductor, or insulator?
Is CuS2Sb thermodynamically stable?
What is the crystal structure of CuS2Sb?
What is the density of CuS2Sb?
How many polymorphs of CuS2Sb are known?
What elements does CuS2Sb contain?
Where does the data for CuS2Sb come from?
How It Compares
As a unique ternary phase, CuS2Sb functions as a standalone example of stable copper-antimony-sulfide chemistry. Without direct structural siblings in this specific dataset, it serves as a primary reference point for understanding the interplay between its constituent elements and the resulting semiconducting behavior in similar chalcogenide frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
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