NbSe2
Niobium diselenide · NbSe2
Niobium diselenide is a metallic, thermodynamically stable transition-metal dichalcogenide frequently studied for its unique electronic and superconducting properties.
About Niobium diselenide
Niobium diselenide is a prominent member of the transition-metal dichalcogenide family, characterized by its metallic electronic behavior. As a thermodynamically stable material situated on the convex hull, it serves as a robust platform for investigating fundamental condensed matter phenomena. Its structural integrity and metallic nature make it a focal point for researchers exploring layered materials. The compound is widely utilized in studies concerning charge density waves and superconductivity, where its distinct electronic properties provide a unique baseline for thin-film and bulk applications. Its prevalence in scientific literature highlights its importance as a model system for understanding metallic behavior in low-dimensional architectures.
Key Properties
Cross-validated computational properties for Niobium diselenide, aggregated across 6 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 NbSe2. 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 NbSe2, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -18.769 | 5.86 |
| — | — | 0.00 | 0.0000 | -0.849 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -0.867 | — |
| R3m (No. 160) | trigonal | 0.00 | 0.0001 | -18.769 | 5.85 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0002 | -18.769 | 5.83 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0011 | -18.768 | 5.85 |
| — | — | 0.00 | 0.0019 | -0.847 | — |
| — | — | 0.00 | 0.0019 | -0.847 | — |
| — | — | 0.00 | 0.0028 | -0.846 | — |
| — | — | 0.00 | 0.0035 | -0.845 | — |
| — | — | 0.00 | 0.0040 | -0.845 | — |
| — | — | 0.00 | 0.0041 | -0.845 | — |
Applications
Where Niobium diselenide is used.
Frequently Asked Questions
Common questions about Niobium diselenide, answered from cross-validated data.
What is NbSe2?
Niobium diselenide is a metallic, thermodynamically stable transition-metal dichalcogenide frequently studied for its unique electronic and superconducting properties.
What is NbSe2 used for?
What is the band gap of NbSe2?
Is NbSe2 a metal, semiconductor, or insulator?
Is NbSe2 thermodynamically stable?
What is the crystal structure of NbSe2?
What is the density of NbSe2?
How many polymorphs of NbSe2 are known?
What elements does NbSe2 contain?
Where does the data for NbSe2 come from?
How It Compares
Within the transition-metal dichalcogenides class.
Unlike semiconducting members of the transition-metal dichalcogenide class such as MoS2 or MoSe2, NbSe2 exhibits a distinctly metallic character. While its siblings are frequently investigated for their potential in optoelectronics due to their sizable band gaps, NbSe2 is prioritized for its metallic conductivity and collective electronic states, placing it in a separate functional category from the insulating or semiconducting dichalcogenides.
Related Compounds
Other Transition-Metal Dichalcogenides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
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