HfNi
HfNi is a stable, metallic intermetallic compound formed from hafnium and nickel that is frequently studied for its structural properties.
About HfNi
HfNi is a metallic intermetallic compound composed of hafnium and nickel. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration that is highly favored in the chemical system.
With a high degree of data richness and numerous reported structures across multiple databases, this compound is a significant subject of study for researchers. Its metallic nature and stability make it a foundational material for investigating complex intermetallic bonding and phase formation.
Key Properties
Cross-validated computational properties for HfNi, 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 HfNi. 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 HfNi, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -0.559 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -29.083 | 12.40 |
| — | — | 0.00 | 0.0000 | -0.519 | — |
| — | — | 0.00 | 0.0732 | -0.446 | — |
| — | — | 0.00 | 0.0847 | -0.434 | — |
| — | — | 0.00 | 0.0931 | -0.426 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.2936 | -0.265 | — |
| — | — | 0.00 | 0.3726 | -0.146 | — |
| — | — | 0.00 | 0.3779 | -0.141 | — |
| — | — | 0.00 | 0.4474 | -0.072 | — |
| — | — | 0.00 | 0.7515 | 0.232 | — |
| — | — | 0.00 | 1.0978 | 0.579 | — |
Applications
Where HfNi is used.
Frequently Asked Questions
Common questions about HfNi, answered from cross-validated data.
What is HfNi?
HfNi is a stable, metallic intermetallic compound formed from hafnium and nickel that is frequently studied for its structural properties.
What is HfNi used for?
What is the band gap of HfNi?
Is HfNi a metal, semiconductor, or insulator?
Is HfNi thermodynamically stable?
What is the crystal structure of HfNi?
How many polymorphs of HfNi are known?
What elements does HfNi contain?
Where does the data for HfNi come from?
How It Compares
As a standalone entry in this context, HfNi serves as a primary example of a stable, metallic binary intermetallic. Its position on the convex hull highlights its reliability as a reference point for understanding hafnium-nickel interactions compared to less stable or metastable phases within the same elemental system.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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