Nb3Si
Nb3Si is a metallic niobium silicide compound that serves as a candidate material for advanced anode technologies.
About Nb3Si
Nb3Si is a metallic intermetallic compound composed of niobium and silicon. Its electronic nature and structural properties make it a subject of interest for researchers exploring advanced materials for energy storage and high-temperature structural applications. As a near-hull material, it is considered a viable candidate for synthesis and experimental characterization. The compound is supported by a significant body of structural data, reflecting its importance in the broader study of niobium-silicon systems.
Key Properties
Cross-validated computational properties for Nb3Si, 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 Nb3Si. 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 Nb3Si, 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. |
|---|---|---|---|---|---|
| P42/n (No. 86) | tetragonal | 0.00 | 0.0103 | -0.387 | — |
| — | — | 0.00 | 0.0114 | -0.442 | — |
| P42/n (No. 86) | tetragonal | 0.00 | 0.0129 | -21.213 | 7.41 |
| I-4 (No. 82) | tetragonal | 0.00 | 0.0435 | -0.354 | — |
| I-4 (No. 82) | tetragonal | 0.00 | 0.0487 | -21.177 | 7.36 |
| — | — | 0.00 | 0.1026 | -0.351 | — |
| Pm-3n (No. 223) | cubic | 0.00 | 0.1056 | -0.292 | — |
| Pm-3n (No. 223) | cubic | 0.00 | 0.1118 | -21.114 | 7.56 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.2063 | -0.191 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.2196 | -21.007 | 7.48 |
| — | — | 0.00 | 0.2225 | -0.231 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.2527 | -20.973 | 7.38 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Nb3Si.
Applications
Where Nb3Si is used.
Frequently Asked Questions
Common questions about Nb3Si, answered from cross-validated data.
What is Nb3Si?
Nb3Si is a metallic niobium silicide compound that serves as a candidate material for advanced anode technologies.
What is Nb3Si used for?
What is the band gap of Nb3Si?
Is Nb3Si a metal, semiconductor, or insulator?
Is Nb3Si thermodynamically stable?
What is the crystal structure of Nb3Si?
How many polymorphs of Nb3Si are known?
How is Nb3Si synthesized?
What elements does Nb3Si contain?
Where does the data for Nb3Si come from?
How It Compares
Within the silicon anode materials class.
Within the diverse class of silicon-based materials, Nb3Si distinguishes itself from semiconductors like Si or silicides like Mg2Si by its metallic electronic character. While materials such as MoSi2 are well-known for their refractory properties, Nb3Si offers a unique structural profile that provides researchers with a distinct alternative for investigating phase stability and electrochemical performance in anode-related research.
Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Nb3Si in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →