Li4Mn3O7
Li4Mn3O7 is a semiconducting lithium transition-metal oxide that is theoretically stable enough to be synthesized for advanced battery material studies.
About Li4Mn3O7
Li4Mn3O7 belongs to the class of layered lithium transition-metal oxides, exhibiting semiconducting electronic behavior. Its structural arrangement is characterized by a high degree of data richness, with numerous documented configurations that underscore its complexity and potential for electrochemical applications.
As a near-hull material, it is considered a viable candidate for synthesis and further experimental investigation. This thermodynamic stability suggests that it can be successfully formed, making it an interesting subject for researchers aiming to optimize cathode performance in lithium-based energy storage systems.
Key Properties
Cross-validated computational properties for Li4Mn3O7, 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.
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 Li4Mn3O7. 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 Li4Mn3O7, 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-3 (No. 148) | trigonal | 0.00 | 0.0005 | -2.110 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0023 | -2.109 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0030 | -2.108 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0222 | -2.089 | — |
| P-1 (No. 2) | triclinic | 0.99 | 0.0240 | -7.127 | 3.92 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0250 | -7.126 | 3.91 |
| P-1 (No. 2) | triclinic | 0.30 | 0.0250 | -2.086 | — |
| P-1 (No. 2) | triclinic | 0.88 | 0.0253 | -7.126 | 3.91 |
| C2/m (No. 12) | monoclinic | 0.98 | 0.0257 | -7.126 | 3.89 |
| P-1 (No. 2) | triclinic | 1.06 | 0.0259 | -7.125 | 3.92 |
| P-1 (No. 2) | triclinic | 0.91 | 0.0264 | -7.125 | 3.90 |
| P-1 (No. 2) | triclinic | 0.93 | 0.0277 | -7.124 | 3.92 |
Applications
Where Li4Mn3O7 is used.
Frequently Asked Questions
Common questions about Li4Mn3O7, answered from cross-validated data.
What is Li4Mn3O7?
Li4Mn3O7 is a semiconducting lithium transition-metal oxide that is theoretically stable enough to be synthesized for advanced battery material studies.
What is Li4Mn3O7 used for?
What is the band gap of Li4Mn3O7?
Is Li4Mn3O7 a metal, semiconductor, or insulator?
Is Li4Mn3O7 thermodynamically stable?
What is the crystal structure of Li4Mn3O7?
How many polymorphs of Li4Mn3O7 are known?
What elements does Li4Mn3O7 contain?
Where does the data for Li4Mn3O7 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, Li4Mn3O7 occupies a unique position compared to well-established cathodes like LiCoO2 or LiNiO2. While it shares the fundamental lithium-manganese-oxygen chemistry found in Li2MnO3 and LiMnO2, its specific stoichiometry offers a distinct structural framework that differentiates it from the more common spinel-based LiMn2O4, providing a different pathway for ion mobility and redox activity.
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)
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