AlNi3
AlNi3 is a stable metallic intermetallic compound formed from aluminum and nickel.
About AlNi3
AlNi3 is a metallic intermetallic compound composed of aluminum and nickel. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration that maintains its integrity under standard conditions. Its metallic nature is defined by the absence of a band gap, facilitating efficient electron transport characteristic of such intermetallic systems. This compound is of significant interest in materials science due to its structural stability and the well-documented nature of its atomic arrangements. With numerous reported structures across multiple databases, it serves as a foundational reference point for understanding the phase behavior and bonding characteristics of aluminum-nickel systems.
Key Properties
Cross-validated computational properties for AlNi3, 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 AlNi3. 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 AlNi3, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -11.096 | 7.71 |
| — | — | 0.00 | 0.0000 | -0.439 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -0.447 | — |
| — | — | 0.00 | 0.0062 | -0.432 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0086 | -0.439 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0087 | -0.438 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0087 | -0.438 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0087 | -0.438 | — |
| — | — | 0.00 | 0.0097 | -0.429 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0163 | -0.431 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0212 | -11.075 | 7.68 |
| — | — | 0.00 | 0.0269 | -0.412 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting AlNi3.
Applications
Where AlNi3 is used.
Frequently Asked Questions
Common questions about AlNi3, answered from cross-validated data.
What is AlNi3?
AlNi3 is a stable metallic intermetallic compound formed from aluminum and nickel.
What is AlNi3 used for?
What is the band gap of AlNi3?
Is AlNi3 a metal, semiconductor, or insulator?
Is AlNi3 thermodynamically stable?
What is the crystal structure of AlNi3?
What is the density of AlNi3?
How many polymorphs of AlNi3 are known?
How is AlNi3 synthesized?
What elements does AlNi3 contain?
Where does the data for AlNi3 come from?
How It Compares
As a thermodynamically stable intermetallic, AlNi3 occupies a central role in the study of aluminum-nickel phases. It serves as a benchmark for stability within its binary system, providing critical insights into the formation and persistence of ordered intermetallic structures.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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