Li2AlNiO4
Li2AlNiO4 is a metastable, semiconducting lithium transition-metal oxide utilized in advanced materials research for energy storage applications.
About Li2AlNiO4
Li2AlNiO4 belongs to the class of layered lithium transition-metal oxides, a family of materials critical to the development of high-performance electrochemical systems. As a semiconducting oxide, it represents a complex arrangement of lithium, aluminum, nickel, and oxygen atoms that has been the subject of extensive structural investigation across multiple databases.
This compound is characterized as a metastable phase, which makes it a compelling subject for materials scientists studying synthesis pathways and structural evolution. Its unique electronic and atomic configuration provides insights into the behavior of transition-metal oxides when aluminum is introduced into the lattice, potentially influencing ion transport and structural stability in battery-related applications.
Key Properties
Cross-validated computational properties for Li2AlNiO4, aggregated across 2 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 Li2AlNiO4. 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 Li2AlNiO4, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 1.94 | 0.0840 | -6.355 | 3.17 |
| Pna21 (No. 33) | orthorhombic | 1.81 | 0.0909 | -6.349 | 3.19 |
| C2221 (No. 20) | orthorhombic | 1.81 | 0.0923 | -6.347 | 3.04 |
| P21/c (No. 14) | monoclinic | 1.67 | 0.0976 | -6.342 | 3.12 |
| Pmn21 (No. 31) | orthorhombic | 1.38 | 0.0979 | -6.341 | 3.22 |
| Pc (No. 7) | monoclinic | 0.63 | 0.1416 | -2.090 | — |
| Pmn21 (No. 31) | orthorhombic | 0.27 | 0.1529 | -2.079 | — |
| Pc (No. 7) | monoclinic | — | — | — | 3.29 |
| C2221 (No. 20) | orthorhombic | — | — | — | 3.13 |
| Pc (No. 7) | monoclinic | — | — | — | 3.17 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.12 |
| Pc (No. 7) | monoclinic | — | — | — | 3.25 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2AlNiO4.
Applications
Where Li2AlNiO4 is used.
Frequently Asked Questions
Common questions about Li2AlNiO4, answered from cross-validated data.
What is Li2AlNiO4?
Li2AlNiO4 is a metastable, semiconducting lithium transition-metal oxide utilized in advanced materials research for energy storage applications.
What is Li2AlNiO4 used for?
What is the band gap of Li2AlNiO4?
Is Li2AlNiO4 a metal, semiconductor, or insulator?
Is Li2AlNiO4 thermodynamically stable?
What is the crystal structure of Li2AlNiO4?
What is the density of Li2AlNiO4?
How many polymorphs of Li2AlNiO4 are known?
How is Li2AlNiO4 synthesized?
What elements does Li2AlNiO4 contain?
Where does the data for Li2AlNiO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, Li2AlNiO4 occupies a distinct niche compared to well-established cathode materials like LiCoO2 or LiNiO2. While those siblings are primarily recognized for their commercial utility in conventional battery technologies, Li2AlNiO4 is studied more for its structural complexity and the specific influence of aluminum substitution on the transition-metal framework.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
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)
- 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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