La2Ni3
La2Ni3 is a metallic binary intermetallic compound formed from lanthanum and nickel that is considered a promising candidate for experimental synthesis.
About La2Ni3
La2Ni3 is a metallic intermetallic compound composed of lanthanum and nickel. Its electronic structure is characterized by a lack of a band gap, consistent with its metallic nature, which facilitates efficient electron transport within its crystal lattice. The material is considered near-hull in terms of thermodynamic stability, suggesting it is a viable candidate for experimental synthesis and characterization. Its structural diversity is highlighted by numerous reported configurations across multiple databases, reflecting its complex bonding environment. As a member of the lanthanum-nickel system, it serves as a subject of interest for understanding phase formation and stability in rare-earth transition metal alloys. Its metallic character and structural flexibility make it a relevant study for researchers investigating the fundamental properties of binary intermetallics.
Key Properties
Cross-validated computational properties for La2Ni3, 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 La2Ni3. 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 La2Ni3, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0095 | -5.770 | 7.97 |
| Cmce (No. 64) | Orthorhombic | — | — | — | 7.85 |
| Cmce (No. 64) | Orthorhombic | — | — | — | 8.05 |
| Cmce (No. 64) | Orthorhombic | — | — | — | 7.98 |
| Cmce (No. 64) | — | — | — | — | — |
| P-3m1 (No. 164) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| Cmce (No. 64) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.35 |
Applications
Where La2Ni3 is used.
Frequently Asked Questions
Common questions about La2Ni3, answered from cross-validated data.
What is La2Ni3?
La2Ni3 is a metallic binary intermetallic compound formed from lanthanum and nickel that is considered a promising candidate for experimental synthesis.
What is La2Ni3 used for?
What is the band gap of La2Ni3?
Is La2Ni3 a metal, semiconductor, or insulator?
Is La2Ni3 thermodynamically stable?
What is the crystal structure of La2Ni3?
What is the density of La2Ni3?
How many polymorphs of La2Ni3 are known?
What elements does La2Ni3 contain?
Where does the data for La2Ni3 come from?
How It Compares
As a binary intermetallic in the lanthanum-nickel system, La2Ni3 occupies a specific compositional niche that bridges the gap between lanthanum-rich and nickel-rich phases. It represents a distinct structural arrangement within the broader family of lanthanum-nickel alloys, offering unique insights into the phase stability and electronic behavior of these metallic systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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