Li2Mn3NbO8
Li2Mn3NbO8 is a semiconducting layered oxide material being researched for its potential as a stable and efficient component in advanced battery technologies.
About Li2Mn3NbO8
Li2Mn3NbO8 is a complex layered lithium transition-metal oxide that exhibits semiconducting electronic behavior. Its structural arrangement and thermodynamic proximity to the stability hull make it a significant subject for researchers investigating new electrode materials for high-performance energy storage systems.
Because it is considered likely synthesizable, this compound serves as a valuable model for understanding how niobium substitution influences the stability and electrochemical performance of manganese-based oxide frameworks. It is primarily studied for its potential to improve the cycling stability and capacity retention of next-generation batteries.
Key Properties
Cross-validated computational properties for Li2Mn3NbO8, aggregated across 4 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 Li2Mn3NbO8. 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 Li2Mn3NbO8, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 0.72 | 0.0154 | -8.145 | 4.30 |
| C2/m (No. 12) | monoclinic | 1.31 | 0.0358 | -8.124 | 4.11 |
| P-1 (No. 2) | triclinic | 1.27 | 0.0371 | -8.123 | 4.13 |
| P21/c (No. 14) | monoclinic | 1.28 | 0.0403 | -8.120 | 4.13 |
| Cm (No. 8) | monoclinic | 0.94 | 0.0477 | -8.112 | 4.13 |
| P4332 (No. 212) | cubic | 0.67 | 0.0644 | -8.096 | 4.12 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0768 | -8.083 | 4.14 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0828 | -2.115 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 4.24 |
| Cc (No. 9) | monoclinic | — | — | — | 4.30 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.40 |
| P-1 (No. 2) | triclinic | — | — | — | 4.42 |
Applications
Where Li2Mn3NbO8 is used.
Frequently Asked Questions
Common questions about Li2Mn3NbO8, answered from cross-validated data.
What is Li2Mn3NbO8?
Li2Mn3NbO8 is a semiconducting layered oxide material being researched for its potential as a stable and efficient component in advanced battery technologies.
What is Li2Mn3NbO8 used for?
What is the band gap of Li2Mn3NbO8?
Is Li2Mn3NbO8 a metal, semiconductor, or insulator?
Is Li2Mn3NbO8 thermodynamically stable?
What is the crystal structure of Li2Mn3NbO8?
What is the density of Li2Mn3NbO8?
How many polymorphs of Li2Mn3NbO8 are known?
What elements does Li2Mn3NbO8 contain?
Where does the data for Li2Mn3NbO8 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the family of layered lithium transition-metal oxides, Li2Mn3NbO8 occupies a distinct niche compared to established materials like LiCoO2 or LiMn2O4. While many of its siblings are optimized for high-voltage capacity, the inclusion of niobium in this structure provides a unique approach to stabilizing the lattice, positioning it as a sophisticated alternative to simpler oxides like LiMnO2 or Li2MnO3.
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.
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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