LiVFeO4
This complex oxide is a lithium-based material primarily investigated for its electrochemical properties. It is studied as a potential cathode material for advanced energy storage systems due to its ability to facilitate ion transport.
FeLiOV
Overview
Key Properties
Cross-validated computational properties for LiVFeO4, 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.
1.19–2.46 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.
0.015 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.
21
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiVFeO4, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 2.22 | 0.0148 | -7.818 | 3.64 |
| Imma (No. 74) | orthorhombic | 2.46 | 0.0204 | -7.813 | 3.91 |
| Imma (No. 74) | orthorhombic | 1.21 | 0.0469 | -7.786 | 3.89 |
| P4322 (No. 95) | tetragonal | 1.19 | 0.0624 | -7.771 | 4.00 |
| P1 (No. 1) | triclinic | 1.63 | 0.1061 | -7.727 | 3.90 |
| P4322 (No. 95) | Tetragonal | — | — | — | 4.00 |
| Imma (No. 74) | — | — | — | — | — |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.80 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.97 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.64 |
| P4322 (No. 95) | Tetragonal | — | — | — | 4.19 |
| P4322 (No. 95) | Tetragonal | — | — | — | 4.38 |
Uses
Applications
Where LiVFeO4 is used.
Lithium-ion battery researchEnergy storage materials developmentElectrochemical device studies
Reference
Frequently Asked Questions
Common questions about LiVFeO4, answered from cross-validated data.
What is LiVFeO4?
This complex oxide is a lithium-based material primarily investigated for its electrochemical properties. It is studied as a potential cathode material for advanced energy storage systems due to its ability to facilitate ion transport.
More questions
What is LiVFeO4 used for?
LiVFeO4 is used in lithium-ion battery research, energy storage materials development, and electrochemical device studies.
What is the band gap of LiVFeO4?
LiVFeO4 has a DFT-computed band gap of 1.19–2.46 eV across 21 reported structures.
Is LiVFeO4 a metal, semiconductor, or insulator?
With a band gap up to 2.46 eV it is a semiconductor.
Is LiVFeO4 thermodynamically stable?
LiVFeO4 has a lowest energy above hull of 0.015 eV/atom (near hull (likely stable)).
What is the crystal structure of LiVFeO4?
The lowest-energy reported polymorph of LiVFeO4 is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of LiVFeO4?
The computed density of the ground-state structure of LiVFeO4 is 3.64 g/cm³.
How many polymorphs of LiVFeO4 are known?
21 structures of LiVFeO4 are reported across 3 databases, spanning 5 distinct space groups.
What elements does LiVFeO4 contain?
LiVFeO4 contains Fe, Li, O, and V (4 elements).
Where does the data for LiVFeO4 come from?
LiVFeO4 data is cross-referenced from materials_project, mpaloe, jarvis.
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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