LiAlFeO3
LiAlFeO3 is a metastable, semiconducting layered oxide containing lithium, aluminum, iron, and oxygen.
About LiAlFeO3
LiAlFeO3 is a semiconducting member of the layered lithium transition-metal oxide family. As a metastable phase, it represents a complex arrangement of lithium, aluminum, iron, and oxygen atoms that offers unique insights into the structural diversity of transition-metal oxides.
This compound is of significant interest in materials science for its potential role in electrochemical systems. Its specific electronic character and metastable nature make it a subject of ongoing investigation for researchers looking to expand the library of functional oxide materials for energy storage and electronic applications.
Key Properties
Cross-validated computational properties for LiAlFeO3, 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 LiAlFeO3, 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 | 2.40 | 0.0519 | -7.335 | 3.57 |
| P-1 (No. 2) | triclinic | 2.22 | 0.0978 | -7.289 | 3.39 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.57 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.84 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.75 |
| P-1 (No. 2) | — | — | — | — | — |
Applications
Where LiAlFeO3 is used.
Frequently Asked Questions
Common questions about LiAlFeO3, answered from cross-validated data.
What is LiAlFeO3?
LiAlFeO3 is a metastable, semiconducting layered oxide containing lithium, aluminum, iron, and oxygen.
What is LiAlFeO3 used for?
What is the band gap of LiAlFeO3?
Is LiAlFeO3 a metal, semiconductor, or insulator?
Is LiAlFeO3 thermodynamically stable?
What is the crystal structure of LiAlFeO3?
What is the density of LiAlFeO3?
How many polymorphs of LiAlFeO3 are known?
What elements does LiAlFeO3 contain?
Where does the data for LiAlFeO3 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the broader class of layered lithium transition-metal oxides, LiAlFeO3 occupies a distinct niche compared to highly stable, commercially established materials like LiCoO2 or LiNiO2. While those compounds are widely utilized for their robust performance in battery cathodes, LiAlFeO3 serves as a valuable metastable counterpart that helps researchers map the stability limits and structural variations possible within this versatile chemical family.
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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