Li3Al2FeO6
Li3Al2FeO6 is a metastable, semiconducting layered oxide containing lithium, aluminum, and iron used in materials science research.
About Li3Al2FeO6
Li3Al2FeO6 is a complex, semiconducting oxide belonging to the class of layered lithium transition-metal materials. Its composition incorporates aluminum and iron within a lithium-oxygen framework, reflecting the structural diversity found in modern energy storage research. As a metastable phase, it represents a unique configuration of transition metals that is of significant interest for understanding ion mobility and structural stability. Its specific electronic character makes it a subject of investigation for potential electrochemical applications.
Key Properties
Cross-validated computational properties for Li3Al2FeO6, 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 Li3Al2FeO6, 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 | 2.68 | 0.0303 | -6.964 | 3.60 |
| P-1 (No. 2) | triclinic | 2.66 | 0.0455 | -6.949 | 3.11 |
| P21/c (No. 14) | monoclinic | 2.38 | 0.0708 | -6.923 | 3.09 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.11 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.29 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.22 |
| P-1 (No. 2) | — | — | — | — | — |
Applications
Where Li3Al2FeO6 is used.
Frequently Asked Questions
Common questions about Li3Al2FeO6, answered from cross-validated data.
What is Li3Al2FeO6?
Li3Al2FeO6 is a metastable, semiconducting layered oxide containing lithium, aluminum, and iron used in materials science research.
What is Li3Al2FeO6 used for?
What is the band gap of Li3Al2FeO6?
Is Li3Al2FeO6 a metal, semiconductor, or insulator?
Is Li3Al2FeO6 thermodynamically stable?
What is the crystal structure of Li3Al2FeO6?
What is the density of Li3Al2FeO6?
How many polymorphs of Li3Al2FeO6 are known?
What elements does Li3Al2FeO6 contain?
Where does the data for Li3Al2FeO6 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the broad family of layered lithium transition-metal oxides, Li3Al2FeO6 occupies a distinct niche compared to well-established cathode materials like LiCoO2 or LiNiO2. While many of its siblings are optimized for high-capacity cycling, this compound serves as a critical structural variant that helps researchers map the stability limits and phase behavior of lithium-rich oxides, contrasting with the more common, thermodynamically stable architectures found in commercial battery components.
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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