LiAlNiO3
LiAlNiO3 is a metastable, insulating layered oxide containing lithium, aluminum, and nickel that serves as a specialized material for exploring structural stability in battery science.
About LiAlNiO3
LiAlNiO3 is a complex layered lithium transition-metal oxide that belongs to a family of materials frequently investigated for advanced electrochemical energy storage. As a metastable compound, it represents a unique structural arrangement of lithium, aluminum, nickel, and oxygen atoms that challenges conventional synthesis pathways. Its wide-band-gap insulating nature distinguishes it from more conductive metallic oxides, positioning it as a specialized subject for fundamental materials science studies. The compound is of interest to researchers exploring how aluminum substitution influences the structural integrity and electronic properties of nickel-based cathode materials. By modulating the transition metal framework, this material provides a window into the stability limits of layered oxide architectures in high-energy applications.
Key Properties
Cross-validated computational properties for LiAlNiO3, aggregated across 3 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.
Reported Structures
Lowest-energy structures reported for LiAlNiO3, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 3.02 | 0.0905 | -6.760 | 3.79 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 4.00 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.79 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.92 |
Applications
Where LiAlNiO3 is used.
Frequently Asked Questions
Common questions about LiAlNiO3, answered from cross-validated data.
What is LiAlNiO3?
LiAlNiO3 is a metastable, insulating layered oxide containing lithium, aluminum, and nickel that serves as a specialized material for exploring structural stability in battery science.
What is LiAlNiO3 used for?
What is the band gap of LiAlNiO3?
Is LiAlNiO3 a metal, semiconductor, or insulator?
Is LiAlNiO3 thermodynamically stable?
What is the crystal structure of LiAlNiO3?
What is the density of LiAlNiO3?
How many polymorphs of LiAlNiO3 are known?
What elements does LiAlNiO3 contain?
Where does the data for LiAlNiO3 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse class of layered lithium transition-metal oxides, LiAlNiO3 occupies a distinct niche compared to the highly stable and widely commercialized LiCoO2 or LiNiO2. While its siblings like LiNiO2 are prized for their high capacity and metallic conductivity, LiAlNiO3 is characterized by its metastable state and insulating behavior, suggesting a more restrictive role in electrochemical systems compared to the robust, well-characterized spinel structures like LiMn2O4.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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