Fe3Li4O8V
This compound is a complex lithium-based oxide containing iron and vanadium. It is primarily investigated as a cathode material for advanced energy storage systems due to its potential for reversible ion insertion.
FeLiOV
Overview
Key Properties
Cross-validated computational properties for Fe3Li4O8V, 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.
0.64–1.41 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.
0.038 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.
7
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe3Li4O8V, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.06 | 0.0380 | -7.177 | 4.10 |
| P2/m (No. 10) | monoclinic | 1.28 | 0.0394 | -7.176 | 4.09 |
| P1 (No. 1) | triclinic | 1.41 | 0.0835 | -7.132 | 3.28 |
| P-1 (No. 2) | triclinic | 0.74 | 0.1488 | -7.066 | 4.10 |
| P2/m (No. 10) | monoclinic | 0.64 | 0.3178 | -6.897 | 4.09 |
| — | — | — | — | — | — |
| — | — | — | — | — | 2.63 |
Uses
Applications
Where Fe3Li4O8V is used.
Lithium-ion battery researchElectrochemical energy storage developmentSolid-state ionics
Reference
Frequently Asked Questions
Common questions about Fe3Li4O8V, answered from cross-validated data.
What is Fe3Li4O8V?
This compound is a complex lithium-based oxide containing iron and vanadium. It is primarily investigated as a cathode material for advanced energy storage systems due to its potential for reversible ion insertion.
More questions
What is Fe3Li4O8V used for?
Fe3Li4O8V is used in lithium-ion battery research, electrochemical energy storage development, and solid-state ionics.
What is the band gap of Fe3Li4O8V?
Fe3Li4O8V has a DFT-computed band gap of 0.64–1.41 eV across 7 reported structures.
Is Fe3Li4O8V a metal, semiconductor, or insulator?
With a band gap up to 1.41 eV it is a semiconductor.
Is Fe3Li4O8V thermodynamically stable?
Fe3Li4O8V has a lowest energy above hull of 0.038 eV/atom (metastable).
What is the crystal structure of Fe3Li4O8V?
The lowest-energy reported polymorph of Fe3Li4O8V is trigonal symmetry, space group R-3m (No. 166).
What is the density of Fe3Li4O8V?
The computed density of the ground-state structure of Fe3Li4O8V is 4.10 g/cm³.
How many polymorphs of Fe3Li4O8V are known?
7 structures of Fe3Li4O8V are reported across 3 databases, spanning 4 distinct space groups.
What elements does Fe3Li4O8V contain?
Fe3Li4O8V contains Fe, Li, O, and V (4 elements).
Where does the data for Fe3Li4O8V come from?
Fe3Li4O8V data is cross-referenced from materials_project, alexandria, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- alexandria — Data from alexandria.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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