Li2AlFeO4
This material is a complex oxide containing lithium, aluminum, and iron. It is primarily studied in the context of advanced materials science for its potential role in energy storage and battery electrode research.
Overview
Key Properties
Cross-validated computational properties for Li2AlFeO4, 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.
1.24–3.22 eV
Range across DFT structures
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.
0.025 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
45
3 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2AlFeO4, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 3.19 | 0.0246 | -6.975 | 3.01 |
| C2221 (No. 20) | orthorhombic | 3.20 | 0.0301 | -6.969 | 2.91 |
| Pna21 (No. 33) | orthorhombic | 3.14 | 0.0321 | -6.967 | 3.02 |
| P21/c (No. 14) | monoclinic | 3.09 | 0.0329 | -6.966 | 2.94 |
| Pna21 (No. 33) | orthorhombic | 3.12 | 0.0331 | -6.966 | 2.96 |
| Pmn21 (No. 31) | orthorhombic | 3.14 | 0.0336 | -6.966 | 3.04 |
| Pnma (No. 62) | orthorhombic | 1.24 | 0.0338 | -6.965 | 3.19 |
| P21/c (No. 14) | monoclinic | 2.18 | 0.0458 | -6.953 | 3.24 |
| Pca21 (No. 29) | orthorhombic | 3.17 | 0.0672 | -6.932 | 2.87 |
| Pca21 (No. 29) | orthorhombic | 2.61 | 0.0886 | -6.910 | 2.94 |
| Pca21 (No. 29) | orthorhombic | 3.22 | 0.0918 | -6.907 | 2.81 |
| P21/c (No. 14) | monoclinic | 2.98 | 0.1025 | -6.897 | 2.96 |
Uses
Applications
Where Li2AlFeO4 is used.
Battery electrode researchSolid-state ionicsMaterials science research
Reference
Frequently Asked Questions
Common questions about Li2AlFeO4, answered from cross-validated data.
What is Li2AlFeO4?
This material is a complex oxide containing lithium, aluminum, and iron. It is primarily studied in the context of advanced materials science for its potential role in energy storage and battery electrode research.
More questions
What is Li2AlFeO4 used for?
Li2AlFeO4 is used in battery electrode research, solid-state ionics, and materials science research.
What is the band gap of Li2AlFeO4?
Li2AlFeO4 has a DFT-computed band gap of 1.24–3.22 eV across 45 reported structures.
Is Li2AlFeO4 a metal, semiconductor, or insulator?
With a wide band gap up to 3.22 eV it is an insulator / wide-band-gap material.
Is Li2AlFeO4 thermodynamically stable?
Li2AlFeO4 has a lowest energy above hull of 0.025 eV/atom (near hull (likely stable)).
What is the crystal structure of Li2AlFeO4?
The lowest-energy reported polymorph of Li2AlFeO4 is monoclinic symmetry, space group Pc (No. 7).
What is the density of Li2AlFeO4?
The computed density of the ground-state structure of Li2AlFeO4 is 3.01 g/cm³.
How many polymorphs of Li2AlFeO4 are known?
45 structures of Li2AlFeO4 are reported across 3 databases, spanning 7 distinct space groups.
What elements does Li2AlFeO4 contain?
Li2AlFeO4 contains Al, Fe, Li, and O (4 elements).
Where does the data for Li2AlFeO4 come from?
Li2AlFeO4 data is cross-referenced from materials_project, mpaloe.
Explore
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.
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