Li4NbFe3O8
This complex oxide is a lithium-containing material primarily investigated for its electrochemical properties. It is studied as a potential electrode material for advanced energy storage systems due to its structural characteristics.
FeLiNbO
Overview
Key Properties
Cross-validated computational properties for Li4NbFe3O8, 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.
0.75–2.55 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.
0.046 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.
9
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li4NbFe3O8, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.75 | 0.0462 | -7.340 | 4.34 |
| P1 (No. 1) | triclinic | 2.55 | 0.0563 | -7.330 | 3.53 |
| P1 (No. 1) | Triclinic | — | — | — | 3.53 |
| P1 (No. 1) | Triclinic | — | — | — | 3.83 |
| P1 (No. 1) | Triclinic | — | — | — | 3.74 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.68 |
| P1 (No. 1) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.34 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.76 |
Uses
Applications
Where Li4NbFe3O8 is used.
Lithium-ion battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about Li4NbFe3O8, answered from cross-validated data.
What is Li4NbFe3O8?
This complex oxide is a lithium-containing material primarily investigated for its electrochemical properties. It is studied as a potential electrode material for advanced energy storage systems due to its structural characteristics.
More questions
What is Li4NbFe3O8 used for?
Li4NbFe3O8 is used in lithium-ion battery research and electrochemical energy storage development.
What is the band gap of Li4NbFe3O8?
Li4NbFe3O8 has a DFT-computed band gap of 0.75–2.55 eV across 9 reported structures.
Is Li4NbFe3O8 a metal, semiconductor, or insulator?
With a band gap up to 2.55 eV it is a semiconductor.
Is Li4NbFe3O8 thermodynamically stable?
Li4NbFe3O8 has a lowest energy above hull of 0.046 eV/atom (metastable).
What is the crystal structure of Li4NbFe3O8?
The lowest-energy reported polymorph of Li4NbFe3O8 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of Li4NbFe3O8?
The computed density of the ground-state structure of Li4NbFe3O8 is 4.34 g/cm³.
How many polymorphs of Li4NbFe3O8 are known?
9 structures of Li4NbFe3O8 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Li4NbFe3O8 contain?
Li4NbFe3O8 contains Fe, Li, Nb, and O (4 elements).
Where does the data for Li4NbFe3O8 come from?
Li4NbFe3O8 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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