LiAl2FeO6
LiAl2FeO6 is a semiconducting, metastable layered lithium transition-metal oxide used primarily in fundamental materials research.
About LiAl2FeO6
LiAl2FeO6 is a complex oxide belonging to the layered lithium transition-metal oxide family. It exhibits semiconducting electronic properties and is characterized by a specific arrangement of lithium, aluminum, iron, and oxygen atoms within its lattice structure.
While identified in multiple structural databases, this compound is considered thermodynamically metastable, residing above the stability hull. Its exploration is significant for understanding the phase space of multi-metal lithium oxides and the potential for tuning electronic properties through chemical substitution.
Key Properties
Cross-validated computational properties for LiAl2FeO6, 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 LiAl2FeO6, 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 | 0.81 | 0.1362 | -7.149 | 3.36 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.36 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.65 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.50 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
Applications
Where LiAl2FeO6 is used.
Frequently Asked Questions
Common questions about LiAl2FeO6, answered from cross-validated data.
What is LiAl2FeO6?
LiAl2FeO6 is a semiconducting, metastable layered lithium transition-metal oxide used primarily in fundamental materials research.
What is LiAl2FeO6 used for?
What is the band gap of LiAl2FeO6?
Is LiAl2FeO6 a metal, semiconductor, or insulator?
Is LiAl2FeO6 thermodynamically stable?
What is the crystal structure of LiAl2FeO6?
What is the density of LiAl2FeO6?
How many polymorphs of LiAl2FeO6 are known?
What elements does LiAl2FeO6 contain?
Where does the data for LiAl2FeO6 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the broader class of layered lithium transition-metal oxides, LiAl2FeO6 occupies a unique niche compared to more industrially prevalent members like LiCoO2 or LiNiO2. While those materials are optimized for high-performance electrochemical storage, LiAl2FeO6 serves as a complex model system for investigating the interplay between aluminum and iron in lithium-rich oxide frameworks, contrasting with the simpler binary or ternary metal structures found in LiAlO2 or LiMnO2.
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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