La3Ni
La3Ni is a metallic intermetallic compound formed from lanthanum and nickel that is considered potentially synthesizable due to its favorable thermodynamic stability.
About La3Ni
La3Ni is a metallic intermetallic compound composed of lanthanum and nickel. Its electronic structure is characterized by a lack of a band gap, identifying it as a conductive material suitable for specialized metallurgical studies.
Because it sits near the thermodynamic hull, La3Ni is considered a likely synthesizable phase. Its existence across multiple structural databases underscores its significance as a stable candidate for exploration in binary alloy systems.
Key Properties
Cross-validated computational properties for La3Ni, 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 La3Ni. 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 La3Ni, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0036 | -5.332 | 6.48 |
| — | — | — | — | — | 4.58 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 6.56 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 6.55 |
| Pnma (No. 62) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.37 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 6.54 |
| Pnma (No. 62) | — | — | — | — | — |
Applications
Where La3Ni is used.
Frequently Asked Questions
Common questions about La3Ni, answered from cross-validated data.
What is La3Ni?
La3Ni is a metallic intermetallic compound formed from lanthanum and nickel that is considered potentially synthesizable due to its favorable thermodynamic stability.
What is La3Ni used for?
What is the band gap of La3Ni?
Is La3Ni a metal, semiconductor, or insulator?
Is La3Ni thermodynamically stable?
What is the crystal structure of La3Ni?
What is the density of La3Ni?
How many polymorphs of La3Ni are known?
What elements does La3Ni contain?
Where does the data for La3Ni come from?
How It Compares
As a binary intermetallic compound, La3Ni serves as a foundational example of lanthanum-rich nickel alloys, representing a distinct structural configuration within the broader landscape of rare-earth transition metal systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- 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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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