Li2MnNb3O8
Li2MnNb3O8 is a semiconducting, layered lithium transition-metal oxide that serves as a subject of interest in advanced materials research.
About Li2MnNb3O8
Li2MnNb3O8 is a complex layered lithium transition-metal oxide that exhibits semiconducting electronic behavior. Its structural architecture places it within a diverse family of lithium-based oxides, which are frequently investigated for their potential in electrochemical energy storage and ion-conducting applications.
While this compound is categorized among layered oxides, it is currently identified as being thermodynamically above the hull, suggesting it may be metastable under standard conditions. Despite this, its existence across multiple structural reports highlights its interest as a subject of fundamental research in solid-state chemistry.
Key Properties
Cross-validated computational properties for Li2MnNb3O8, 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 Li2MnNb3O8. 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 Li2MnNb3O8, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 0.15 | 0.1074 | -8.551 | 4.72 |
| R3m (No. 160) | trigonal | 0.05 | 0.1100 | -8.548 | 4.70 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.1163 | -2.378 | — |
| R3m (No. 160) | trigonal | 0.00 | 0.1169 | -2.378 | — |
| R3m (No. 160) | trigonal | — | — | — | 4.70 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.82 |
| R3m (No. 160) | trigonal | — | — | — | 4.91 |
| R3m (No. 160) | trigonal | — | — | — | 4.80 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.95 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.72 |
Applications
Where Li2MnNb3O8 is used.
Frequently Asked Questions
Common questions about Li2MnNb3O8, answered from cross-validated data.
What is Li2MnNb3O8?
Li2MnNb3O8 is a semiconducting, layered lithium transition-metal oxide that serves as a subject of interest in advanced materials research.
What is Li2MnNb3O8 used for?
What is the band gap of Li2MnNb3O8?
Is Li2MnNb3O8 a metal, semiconductor, or insulator?
Is Li2MnNb3O8 thermodynamically stable?
What is the crystal structure of Li2MnNb3O8?
What is the density of Li2MnNb3O8?
How many polymorphs of Li2MnNb3O8 are known?
What elements does Li2MnNb3O8 contain?
Where does the data for Li2MnNb3O8 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the expansive class of layered lithium transition-metal oxides, Li2MnNb3O8 occupies a distinct niche compared to well-established battery materials like LiCoO2 or LiNiO2. While those siblings are prized for their high thermodynamic stability and reversible intercalation properties, Li2MnNb3O8 represents a more exotic, complex variant that deviates from the standard structural motifs found in simpler oxides like LiAlO2 or LiMnO2.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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