LiCrFeO4
This compound is a complex oxide containing lithium, chromium, and iron. It is primarily studied in materials science for its magnetic properties and potential utility in electrochemical energy storage systems.
CrFeLiO
Overview
Key Properties
Cross-validated computational properties for LiCrFeO4, 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.
0.17–0.72 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.
0.064 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiCrFeO4, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 0.17 | 0.0643 | -7.671 | 3.97 |
| P4322 (No. 95) | tetragonal | 0.72 | 0.0951 | -7.640 | 4.10 |
| Imma (No. 74) | — | — | — | — | — |
| P4322 (No. 95) | Tetragonal | — | — | — | 4.10 |
| P4322 (No. 95) | Tetragonal | — | — | — | 4.48 |
| P4322 (No. 95) | Tetragonal | — | — | — | 4.30 |
Uses
Applications
Where LiCrFeO4 is used.
Battery electrode researchMagnetic materials developmentSolid-state chemistry research
Reference
Frequently Asked Questions
Common questions about LiCrFeO4, answered from cross-validated data.
What is LiCrFeO4?
This compound is a complex oxide containing lithium, chromium, and iron. It is primarily studied in materials science for its magnetic properties and potential utility in electrochemical energy storage systems.
More questions
What is LiCrFeO4 used for?
LiCrFeO4 is used in battery electrode research, magnetic materials development, and solid-state chemistry research.
What is the band gap of LiCrFeO4?
LiCrFeO4 has a DFT-computed band gap of 0.17–0.72 eV across 6 reported structures.
Is LiCrFeO4 a metal, semiconductor, or insulator?
With a band gap up to 0.72 eV it is a semiconductor.
Is LiCrFeO4 thermodynamically stable?
LiCrFeO4 has a lowest energy above hull of 0.064 eV/atom (metastable).
What is the crystal structure of LiCrFeO4?
The lowest-energy reported polymorph of LiCrFeO4 is orthorhombic symmetry, space group Imma (No. 74).
What is the density of LiCrFeO4?
The computed density of the ground-state structure of LiCrFeO4 is 3.97 g/cm³.
How many polymorphs of LiCrFeO4 are known?
6 structures of LiCrFeO4 are reported across 3 databases, spanning 2 distinct space groups.
What elements does LiCrFeO4 contain?
LiCrFeO4 contains Cr, Fe, Li, and O (4 elements).
Where does the data for LiCrFeO4 come from?
LiCrFeO4 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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