NbNi2
NbNi2 is a metastable metallic intermetallic compound known for its diverse range of structural configurations.
About NbNi2
NbNi2 is a metallic intermetallic compound composed of niobium and nickel. As a metastable phase, it represents a complex structural arrangement that is of significant interest to researchers studying phase stability and solid-state transformations in transition metal systems.
Its existence is highlighted by a high degree of structural diversity, with numerous reported configurations across various databases. This structural richness makes it a compelling subject for investigations into how atomic packing influences the physical behavior of binary metallic alloys.
Key Properties
Cross-validated computational properties for NbNi2, aggregated across 4 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 NbNi2. 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 NbNi2, 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 | 0.0763 | -7.412 | 9.02 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0804 | -7.408 | 8.95 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0876 | -7.401 | 8.97 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 8.27 |
| Fd-3m (No. 227) | Cubic | — | — | — | 9.28 |
| R-3m (No. 166) | Trigonal | — | — | — | 8.47 |
| R-3m (No. 166) | Trigonal | — | — | — | 8.66 |
| R-3m (No. 166) | Trigonal | — | — | — | 8.91 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 9.10 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 9.06 |
| No. 0 | unknown | — | — | — | 3.60 |
| Fd-3m (No. 227) | Cubic | — | — | — | 9.10 |
Applications
Where NbNi2 is used.
Frequently Asked Questions
Common questions about NbNi2, answered from cross-validated data.
What is NbNi2?
NbNi2 is a metastable metallic intermetallic compound known for its diverse range of structural configurations.
What is NbNi2 used for?
What is the band gap of NbNi2?
Is NbNi2 a metal, semiconductor, or insulator?
Is NbNi2 thermodynamically stable?
What is the crystal structure of NbNi2?
What is the density of NbNi2?
How many polymorphs of NbNi2 are known?
What elements does NbNi2 contain?
Where does the data for NbNi2 come from?
How It Compares
As a metastable metallic phase, NbNi2 occupies a distinct niche in binary transition metal chemistry, where its structural polymorphism serves as a model for understanding the energetic landscape of niobium-nickel systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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