LiMnSiO4
LiMnSiO4 is a semiconducting lithium manganese silicate that serves as a potential material for advanced battery electrode applications.
About LiMnSiO4
LiMnSiO4 is a semiconducting silicate that belongs to the broader class of spinel-related lithium manganese oxides. Its structural versatility is highlighted by a significant number of reported configurations, indicating a complex landscape of potential polymorphs that are of great interest for electrochemical research.
As a near-hull material, it is considered a promising candidate for synthesis and experimental validation. Its role as a lithium-containing manganese silicate makes it a subject of study for next-generation battery electrodes, where structural stability and ionic mobility are critical performance factors.
Key Properties
Cross-validated computational properties for LiMnSiO4, 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 LiMnSiO4. 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 LiMnSiO4, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 1.07 | 0.0249 | -7.823 | 3.51 |
| P21 (No. 4) | monoclinic | 1.13 | 0.0262 | -7.821 | 3.51 |
| P212121 (No. 19) | orthorhombic | 0.39 | 0.0328 | -2.395 | — |
| Pnma (No. 62) | orthorhombic | 0.99 | 0.0440 | -7.804 | 3.59 |
| Pnma (No. 62) | orthorhombic | 0.43 | 0.0467 | -2.381 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0496 | -7.798 | 3.59 |
| Pna21 (No. 33) | orthorhombic | 0.17 | 0.0501 | -7.797 | 3.60 |
| Pna21 (No. 33) | orthorhombic | 0.28 | 0.0528 | -7.795 | 3.55 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0535 | -2.374 | — |
| Pnma (No. 62) | orthorhombic | 1.06 | 0.0735 | -7.774 | 3.31 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0746 | -2.353 | — |
| P4322 (No. 95) | tetragonal | 1.13 | 0.0759 | -7.772 | 3.80 |
Applications
Where LiMnSiO4 is used.
Frequently Asked Questions
Common questions about LiMnSiO4, answered from cross-validated data.
What is LiMnSiO4?
LiMnSiO4 is a semiconducting lithium manganese silicate that serves as a potential material for advanced battery electrode applications.
What is LiMnSiO4 used for?
What is the band gap of LiMnSiO4?
Is LiMnSiO4 a metal, semiconductor, or insulator?
Is LiMnSiO4 thermodynamically stable?
What is the crystal structure of LiMnSiO4?
What is the density of LiMnSiO4?
How many polymorphs of LiMnSiO4 are known?
What elements does LiMnSiO4 contain?
Where does the data for LiMnSiO4 come from?
How It Compares
Within the spinel lithium manganese oxides class.
Within the diverse family of lithium manganese oxides, LiMnSiO4 occupies a distinct niche compared to the more conventional spinel LiMn2O4. While LiMn2O4 is a well-established cathode material, the inclusion of silicate groups in LiMnSiO4 introduces different structural frameworks and electronic properties, positioning it as a unique alternative to the layered or spinel-based structures seen in LiMnO2 or Li2MnO3.
Related Compounds
Other Spinel Lithium Manganese 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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