LiAlFeO4
This compound is a complex oxide belonging to the spinel structural family. It is primarily studied for its magnetic and structural properties in materials science research.
Overview
Key Properties
Cross-validated computational properties for LiAlFeO4, 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.
0.09 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.
0.102 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
11
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiAlFeO4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.09 | 0.1016 | -7.124 | 3.70 |
| P4322 (No. 95) | tetragonal | 0.00 | 0.1080 | -7.117 | 3.72 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.2917 | -6.934 | 3.63 |
| P4322 (No. 95) | Tetragonal | — | — | — | 3.72 |
| P4322 (No. 95) | Tetragonal | — | — | — | 4.05 |
| Pnma (No. 62) | — | — | — | — | — |
| P4322 (No. 95) | — | — | — | — | — |
| P4322 (No. 95) | Tetragonal | — | — | — | 3.90 |
| P21/c (No. 14) | Monoclinic | — | — | — | 4.00 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.70 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.86 |
Uses
Applications
Where LiAlFeO4 is used.
Materials science researchMagnetic material studiesSolid-state chemistry investigations
Reference
Frequently Asked Questions
Common questions about LiAlFeO4, answered from cross-validated data.
What is LiAlFeO4?
This compound is a complex oxide belonging to the spinel structural family. It is primarily studied for its magnetic and structural properties in materials science research.
More questions
What is LiAlFeO4 used for?
LiAlFeO4 is used in materials science research, magnetic material studies, and solid-state chemistry investigations.
What is the band gap of LiAlFeO4?
LiAlFeO4 has a DFT-computed band gap of 0.09 eV across 11 reported structures.
Is LiAlFeO4 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is LiAlFeO4 thermodynamically stable?
LiAlFeO4 has a lowest energy above hull of 0.102 eV/atom (above hull).
What is the crystal structure of LiAlFeO4?
The lowest-energy reported polymorph of LiAlFeO4 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of LiAlFeO4?
The computed density of the ground-state structure of LiAlFeO4 is 3.70 g/cm³.
How many polymorphs of LiAlFeO4 are known?
11 structures of LiAlFeO4 are reported across 3 databases, spanning 3 distinct space groups.
What elements does LiAlFeO4 contain?
LiAlFeO4 contains Al, Fe, Li, and O (4 elements).
Where does the data for LiAlFeO4 come from?
LiAlFeO4 data is cross-referenced from materials_project, mpaloe, jarvis.
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.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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