NbCu3Se4
NbCu3Se4 is a thermodynamically stable semiconducting compound composed of niobium, copper, and selenium.
About NbCu3Se4
NbCu3Se4 is a semiconducting ternary chalcogenide that occupies a stable position on the thermodynamic convex hull. Its electronic character and structural stability make it a subject of interest for researchers investigating complex inorganic frameworks. The compound has been documented across multiple databases, reflecting a growing body of structural data that characterizes its atomic arrangement. This stability suggests potential for integration into functional material systems where reliable phase behavior is essential. As a semiconducting material, it offers a distinct electronic profile that distinguishes it from metallic or insulating counterparts. Its role in materials science is defined by its well-defined composition and the availability of multiple structural configurations, which provide a foundation for further exploration into its physical properties and potential technological utility.
Key Properties
Cross-validated computational properties for NbCu3Se4, 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 NbCu3Se4. 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 NbCu3Se4, 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. |
|---|---|---|---|---|---|
| — | — | 1.54 | 0.0000 | -0.524 | — |
| P-43m (No. 215) | cubic | 1.36 | 0.0000 | -14.911 | 5.47 |
| P-43m (No. 215) | cubic | 1.34 | 0.0000 | -0.495 | — |
| P-43m (No. 215) | cubic | — | — | — | 5.53 |
| P-43m (No. 215) | cubic | — | — | — | 5.35 |
| P-43m (No. 215) | cubic | — | — | — | 5.44 |
Applications
Where NbCu3Se4 is used.
Frequently Asked Questions
Common questions about NbCu3Se4, answered from cross-validated data.
What is NbCu3Se4?
NbCu3Se4 is a thermodynamically stable semiconducting compound composed of niobium, copper, and selenium.
What is NbCu3Se4 used for?
What is the band gap of NbCu3Se4?
Is NbCu3Se4 a metal, semiconductor, or insulator?
Is NbCu3Se4 thermodynamically stable?
What is the crystal structure of NbCu3Se4?
What is the density of NbCu3Se4?
How many polymorphs of NbCu3Se4 are known?
What elements does NbCu3Se4 contain?
Where does the data for NbCu3Se4 come from?
How It Compares
As a unique ternary compound, NbCu3Se4 represents a specific structural archetype within the broader landscape of copper-niobium-selenide systems. While it lacks direct siblings in this specific classification, it stands as a robust example of a stable, semiconducting phase, serving as a reference point for future studies into the synthesis and electronic behavior of complex chalcogenides.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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