Li2Mn3FeO8
Li2Mn3FeO8 is a semiconducting complex transition-metal oxide being studied for its potential utility as a cathode material in lithium-ion battery systems.
About Li2Mn3FeO8
Li2Mn3FeO8 is a complex layered lithium transition-metal oxide that exhibits semiconducting electronic behavior. Its structural configuration and chemical composition make it a subject of interest for researchers investigating high-capacity cathode materials for energy storage applications.
As a near-hull compound, it is considered thermodynamically stable and likely synthesizable under controlled conditions. The material benefits from a relatively high degree of data richness, with numerous documented structural variations that provide insights into its potential electrochemical performance.
Key Properties
Cross-validated computational properties for Li2Mn3FeO8, aggregated across 2 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li2Mn3FeO8. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Li2Mn3FeO8, 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 | 0.01 | 0.0000 | -1.969 | — |
| P43212 (No. 96) | tetragonal | 0.87 | 0.0073 | -7.672 | 4.06 |
| R-3m (No. 166) | trigonal | 0.05 | 0.0172 | -1.951 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0245 | -7.655 | 4.06 |
| Cmc21 (No. 36) | orthorhombic | 0.46 | 0.0316 | -7.648 | 4.22 |
| P21 (No. 4) | monoclinic | 0.70 | 0.0337 | -7.646 | 4.23 |
| P1 (No. 1) | triclinic | 0.44 | 0.0338 | -7.646 | 4.21 |
| Cc (No. 9) | monoclinic | 0.56 | 0.0350 | -7.645 | 4.22 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.0485 | -7.631 | 4.22 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0506 | -1.918 | — |
| P4332 (No. 212) | cubic | 0.01 | 0.0540 | -7.626 | 4.20 |
| R3m (No. 160) | trigonal | 0.00 | 0.0737 | -7.606 | 4.09 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2Mn3FeO8.
Applications
Where Li2Mn3FeO8 is used.
Frequently Asked Questions
Common questions about Li2Mn3FeO8, answered from cross-validated data.
What is Li2Mn3FeO8?
Li2Mn3FeO8 is a semiconducting complex transition-metal oxide being studied for its potential utility as a cathode material in lithium-ion battery systems.
What is Li2Mn3FeO8 used for?
What is the band gap of Li2Mn3FeO8?
Is Li2Mn3FeO8 a metal, semiconductor, or insulator?
Is Li2Mn3FeO8 thermodynamically stable?
What is the crystal structure of Li2Mn3FeO8?
What is the density of Li2Mn3FeO8?
How many polymorphs of Li2Mn3FeO8 are known?
How is Li2Mn3FeO8 synthesized?
What elements does Li2Mn3FeO8 contain?
Where does the data for Li2Mn3FeO8 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the family of layered lithium transition-metal oxides, Li2Mn3FeO8 occupies a niche position alongside well-established commercial standards like LiCoO2 and LiMn2O4. While it shares the fundamental layered architecture common to these materials, the incorporation of iron alongside manganese offers a distinct chemical profile that differentiates it from simpler oxides like Li2MnO3 or LiMnO2 in terms of potential redox activity and structural stability.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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