CuBiS2
CuBiS2 is a thermodynamically stable semiconducting compound containing copper, bismuth, and sulfur.
About CuBiS2
CuBiS2 is a semiconducting compound composed of copper, bismuth, and sulfur. As a material that sits on the thermodynamic convex hull, it exhibits notable structural stability, making it a subject of interest for researchers investigating complex chalcogenide systems.
Given its electronic character, this material is primarily studied for its potential in optoelectronic and energy-harvesting technologies. Its ability to maintain a stable crystalline configuration across multiple reported structures highlights its versatility for future material design.
Key Properties
Cross-validated computational properties for CuBiS2, 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 CuBiS2. 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 CuBiS2, 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. |
|---|---|---|---|---|---|
| — | — | 0.67 | 0.0000 | -0.430 | — |
| Pnma (No. 62) | orthorhombic | 0.55 | 0.0000 | -0.349 | — |
| Pnma (No. 62) | orthorhombic | 0.47 | 0.0000 | -21.702 | 6.37 |
| — | — | 3.05 | 0.1247 | -0.305 | — |
| — | — | 0.55 | 0.1248 | -0.305 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.25 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.41 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.45 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.40 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.38 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.47 |
Applications
Where CuBiS2 is used.
Frequently Asked Questions
Common questions about CuBiS2, answered from cross-validated data.
What is CuBiS2?
CuBiS2 is a thermodynamically stable semiconducting compound containing copper, bismuth, and sulfur.
What is CuBiS2 used for?
What is the band gap of CuBiS2?
Is CuBiS2 a metal, semiconductor, or insulator?
Is CuBiS2 thermodynamically stable?
What is the crystal structure of CuBiS2?
How many polymorphs of CuBiS2 are known?
What elements does CuBiS2 contain?
Where does the data for CuBiS2 come from?
How It Compares
As a unique ternary chalcogenide, CuBiS2 serves as a foundational example of stable semiconducting compounds within its chemical family, providing a baseline for understanding how copper and bismuth interact within a sulfur-based lattice.
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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