NbTe2
NbTe2 is a thermodynamically stable, metallic transition-metal dichalcogenide used primarily in materials science research.
About NbTe2
NbTe2 is a transition-metal dichalcogenide characterized by its metallic electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration within its chemical system, supported by extensive structural data across multiple research databases. Its stability and conductive properties make it a subject of significant interest for fundamental studies in condensed matter physics. The material is primarily utilized in experimental research settings where the interplay between metallic behavior and layered structural motifs is investigated for potential electronic or catalytic applications. Its presence on the convex hull ensures it remains a reliable reference point for structural analysis within the broader family of dichalcogenides.
Key Properties
Cross-validated computational properties for NbTe2, aggregated across 5 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 NbTe2. 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 NbTe2, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -0.460 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -0.453 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -6.205 | 6.96 |
| — | — | 0.00 | 0.0235 | -0.437 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0262 | -0.426 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0287 | -6.176 | 6.75 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0353 | -0.417 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0356 | -0.417 | — |
| — | — | 0.00 | 0.0373 | -0.423 | — |
| — | — | 0.00 | 0.1611 | -0.299 | — |
| — | — | 0.00 | 0.4007 | -0.060 | — |
| — | — | 0.00 | 0.4911 | 0.031 | — |
Applications
Where NbTe2 is used.
Frequently Asked Questions
Common questions about NbTe2, answered from cross-validated data.
What is NbTe2?
NbTe2 is a thermodynamically stable, metallic transition-metal dichalcogenide used primarily in materials science research.
What is NbTe2 used for?
What is the band gap of NbTe2?
Is NbTe2 a metal, semiconductor, or insulator?
Is NbTe2 thermodynamically stable?
What is the crystal structure of NbTe2?
How many polymorphs of NbTe2 are known?
What elements does NbTe2 contain?
Where does the data for NbTe2 come from?
How It Compares
Within the transition-metal dichalcogenides class.
Unlike the widely studied semiconducting dichalcogenides such as MoS2 and MoSe2, which are prized for their distinct band gaps, NbTe2 is distinguished by its metallic character. While many members of this class are explored for their optoelectronic potential, NbTe2 serves as a critical metallic counterpart, offering a different electronic landscape for researchers comparing the diverse behaviors of transition-metal-based layered materials.
Related Compounds
Other Transition-Metal Dichalcogenides in the database.
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.
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