Li2AlCoO4
Li2AlCoO4 is a semiconducting, metastable layered lithium transition-metal oxide used in advanced materials research for potential battery applications.
About Li2AlCoO4
Li2AlCoO4 is a complex oxide belonging to the class of layered lithium transition-metal materials. As a semiconducting compound, it exhibits unique electronic behavior that makes it a subject of interest for researchers investigating the next generation of energy storage materials. Its status as a metastable phase suggests a delicate structural balance that is highly sensitive to synthesis conditions. The material is characterized by a significant degree of structural diversity, as evidenced by the numerous reported configurations across various databases. This complexity highlights its potential utility in exploring ion transport pathways and electrochemical performance within solid-state systems.
Key Properties
Cross-validated computational properties for Li2AlCoO4, 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 Li2AlCoO4. 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 Li2AlCoO4, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 2.34 | 0.0341 | -6.698 | 3.92 |
| P1 (No. 1) | triclinic | 0.03 | 0.0539 | -6.678 | 3.98 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0678 | -6.665 | 3.99 |
| Pc (No. 7) | monoclinic | 1.69 | 0.0795 | -6.653 | 3.13 |
| C2221 (No. 20) | orthorhombic | 1.64 | 0.0832 | -6.649 | 3.02 |
| Pna21 (No. 33) | orthorhombic | 1.61 | 0.0838 | -6.649 | 3.16 |
| Pmn21 (No. 31) | orthorhombic | 1.77 | 0.0839 | -6.648 | 3.17 |
| Pnma (No. 62) | orthorhombic | 1.78 | 0.0846 | -6.648 | 3.16 |
| P21/c (No. 14) | monoclinic | 1.57 | 0.0895 | -6.643 | 3.08 |
| P21/c (No. 14) | monoclinic | 1.69 | 0.0904 | -6.642 | 3.08 |
| Pnma (No. 62) | orthorhombic | 1.70 | 0.0934 | -6.639 | 3.07 |
| P21/c (No. 14) | monoclinic | 0.58 | 0.1339 | -6.599 | 3.38 |
Applications
Where Li2AlCoO4 is used.
Frequently Asked Questions
Common questions about Li2AlCoO4, answered from cross-validated data.
What is Li2AlCoO4?
Li2AlCoO4 is a semiconducting, metastable layered lithium transition-metal oxide used in advanced materials research for potential battery applications.
What is Li2AlCoO4 used for?
What is the band gap of Li2AlCoO4?
Is Li2AlCoO4 a metal, semiconductor, or insulator?
Is Li2AlCoO4 thermodynamically stable?
What is the crystal structure of Li2AlCoO4?
What is the density of Li2AlCoO4?
How many polymorphs of Li2AlCoO4 are known?
What elements does Li2AlCoO4 contain?
Where does the data for Li2AlCoO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the broader family of layered lithium transition-metal oxides, Li2AlCoO4 occupies a distinct position compared to more established materials like LiCoO2. While LiCoO2 is a foundational cathode material known for high stability, Li2AlCoO4 represents a more exotic, metastable variant that incorporates aluminum into the lattice to potentially tune electrochemical properties and structural integrity.
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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