NbNi
Niobium nickel
Niobium nickel is a binary intermetallic compound composed of niobium and nickel. It is primarily studied in the field of materials science for its structural properties and potential roles in advanced metallurgical applications.
NbNi
Overview
Key Properties
Cross-validated computational properties for NbNi, 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.
Metallic / not reported
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.
0.014 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
56
4 databases, 13 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NbNi. 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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for NbNi, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.00 | 0.0143 | -8.144 | 8.84 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.3018 | -7.857 | 8.62 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.13 |
| Cm (No. 8) | Monoclinic | — | — | — | 8.41 |
| Cm (No. 8) | Monoclinic | — | — | — | 8.27 |
| Cm (No. 8) | Monoclinic | — | — | — | 9.02 |
| Cm (No. 8) | Monoclinic | — | — | — | 8.87 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 5.17 |
| C2/m (No. 12) | Monoclinic | — | — | — | 8.68 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.29 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.88 |
| P-1 (No. 2) | Triclinic | — | — | — | 9.65 |
Uses
Applications
Where NbNi is used.
Materials science researchAlloy developmentCatalysis studies
Reference
Frequently Asked Questions
Common questions about NbNi, answered from cross-validated data.
What is NbNi?
Niobium nickel is a binary intermetallic compound composed of niobium and nickel. It is primarily studied in the field of materials science for its structural properties and potential roles in advanced metallurgical applications.
More questions
What is NbNi used for?
NbNi is used in materials science research, alloy development, and catalysis studies.
What is the band gap of NbNi?
NbNi is computed to be metallic (no band gap) in the reported DFT structures.
Is NbNi a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is NbNi thermodynamically stable?
NbNi has a lowest energy above hull of 0.014 eV/atom (near hull (likely stable)).
What is the crystal structure of NbNi?
The lowest-energy reported polymorph of NbNi is trigonal symmetry, space group R-3m (No. 166).
What is the density of NbNi?
The computed density of the ground-state structure of NbNi is 8.84 g/cm³.
How many polymorphs of NbNi are known?
56 structures of NbNi are reported across 4 databases, spanning 13 distinct space groups.
What elements does NbNi contain?
NbNi contains Nb and Ni (2 elements).
Where does the data for NbNi come from?
NbNi data is cross-referenced from materials_project, mpaloe, nomad, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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