NbCu3S4
NbCu3S4 is a stable, semiconducting sulfide compound composed of niobium, copper, and sulfur.
About NbCu3S4
NbCu3S4 is a complex sulfide compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement within the copper-niobium-sulfur system.
This material is of significant interest for fundamental materials research due to its structural stability and electronic characteristics. Its existence across multiple databases highlights its importance as a well-defined inorganic compound for further investigation into its potential functional properties.
Key Properties
Cross-validated computational properties for NbCu3S4, 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 NbCu3S4. 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 NbCu3S4, 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. |
|---|---|---|---|---|---|
| — | — | 1.83 | 0.0000 | -0.747 | — |
| P-43m (No. 215) | cubic | 1.64 | 0.0000 | -0.635 | — |
| P-43m (No. 215) | cubic | 1.64 | 0.0000 | -0.635 | — |
| P-43m (No. 215) | cubic | 1.64 | 0.0000 | -5.716 | 4.15 |
| P-43m (No. 215) | cubic | — | — | — | 4.12 |
| P-43m (No. 215) | cubic | — | — | — | 4.21 |
| P-43m (No. 215) | cubic | — | — | — | 4.04 |
| P-43m (No. 215) | cubic | — | — | — | 4.11 |
Applications
Where NbCu3S4 is used.
Frequently Asked Questions
Common questions about NbCu3S4, answered from cross-validated data.
What is NbCu3S4?
NbCu3S4 is a stable, semiconducting sulfide compound composed of niobium, copper, and sulfur.
What is NbCu3S4 used for?
What is the band gap of NbCu3S4?
Is NbCu3S4 a metal, semiconductor, or insulator?
Is NbCu3S4 thermodynamically stable?
What is the crystal structure of NbCu3S4?
How many polymorphs of NbCu3S4 are known?
What elements does NbCu3S4 contain?
Where does the data for NbCu3S4 come from?
How It Compares
As a thermodynamically stable member of the sulfide family, NbCu3S4 serves as a benchmark for understanding the structural and electronic interplay in copper-based ternary chalcogenides. It occupies a distinct position in the landscape of semiconducting materials, offering a stable framework for exploring specialized electronic applications.
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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