NdNi2
Neodymium dinickel
Neodymium dinickel is an intermetallic compound composed of neodymium and nickel. It is primarily studied for its magnetic properties and its role in understanding rare-earth transition metal alloy systems.
NdNi
Overview
Key Properties
Cross-validated computational properties for NdNi2, 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.
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.
0.003 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)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
11
5 databases, 2 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NdNi2. 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
jarvis, materials_project
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 NdNi2, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 0.00 | 0.0027 | -5.753 | 9.12 |
| No. 0 | unknown | — | — | — | 5.15 |
| No. 0 | unknown | — | — | — | 1.77 |
| — | — | — | — | — | 8.26 |
| Fd-3m (No. 227) | Cubic | — | — | — | 9.35 |
| Fd-3m (No. 227) | — | — | — | — | — |
| Fd-3m (No. 227) | Cubic | — | — | — | 8.92 |
| Fd-3m (No. 227) | Cubic | — | — | — | 9.63 |
| No. 0 | unknown | — | — | — | 5.14 |
| No. 0 | unknown | — | — | — | 5.06 |
| No. 0 | unknown | — | — | — | 5.22 |
Uses
Applications
Where NdNi2 is used.
Magnetic materials researchFundamental condensed matter physics studiesAlloy development
Reference
Frequently Asked Questions
Common questions about NdNi2, answered from cross-validated data.
What is NdNi2?
Neodymium dinickel is an intermetallic compound composed of neodymium and nickel. It is primarily studied for its magnetic properties and its role in understanding rare-earth transition metal alloy systems.
More questions
What is NdNi2 used for?
NdNi2 is used in magnetic materials research, fundamental condensed matter physics studies, and alloy development.
What is the band gap of NdNi2?
NdNi2 is computed to be metallic (no band gap) in the reported DFT structures.
Is NdNi2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is NdNi2 thermodynamically stable?
NdNi2 has a lowest energy above hull of 0.003 eV/atom (near hull (likely stable)).
What is the crystal structure of NdNi2?
The lowest-energy reported polymorph of NdNi2 is cubic symmetry, space group Fd-3m (No. 227).
What is the density of NdNi2?
The computed density of the ground-state structure of NdNi2 is 9.12 g/cm³.
How many polymorphs of NdNi2 are known?
11 structures of NdNi2 are reported across 5 databases, spanning 2 distinct space groups.
What elements does NdNi2 contain?
NdNi2 contains Nd and Ni (2 elements).
Where does the data for NdNi2 come from?
NdNi2 data is cross-referenced from materials_project, cod, omat24, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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