Li2MgSiO4
Li2MgSiO4 is a thermodynamically stable, insulating quaternary oxide utilized in materials research for its structural versatility.
About Li2MgSiO4
Li2MgSiO4 is a complex quaternary oxide that sits firmly on the thermodynamic convex hull, indicating exceptional structural stability. As a wide-band-gap insulator, it possesses electronic characteristics typical of stable dielectric materials, making it a subject of interest for fundamental solid-state research.
With multiple reported structural configurations across major databases, this compound represents a versatile building block in inorganic chemistry. Its composition allows for significant structural flexibility, which researchers leverage to study ion transport and lattice stability in lithium-containing silicate systems.
Key Properties
Cross-validated computational properties for Li2MgSiO4, 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 Li2MgSiO4. 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 Li2MgSiO4, 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. |
|---|---|---|---|---|---|
| — | — | 5.11 | 0.0000 | -2.829 | — |
| P21/c (No. 14) | monoclinic | 5.08 | 0.0000 | -2.807 | — |
| P21/c (No. 14) | monoclinic | 4.68 | 0.0000 | -6.785 | 2.48 |
| Pna21 (No. 33) | orthorhombic | 4.76 | 0.0029 | -6.782 | 2.48 |
| — | — | 4.97 | 0.0674 | -2.762 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 2.58 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.57 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.55 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 2.59 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 2.48 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.48 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.61 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2MgSiO4.
Applications
Where Li2MgSiO4 is used.
Frequently Asked Questions
Common questions about Li2MgSiO4, answered from cross-validated data.
What is Li2MgSiO4?
Li2MgSiO4 is a thermodynamically stable, insulating quaternary oxide utilized in materials research for its structural versatility.
What is Li2MgSiO4 used for?
What is the band gap of Li2MgSiO4?
Is Li2MgSiO4 a metal, semiconductor, or insulator?
Is Li2MgSiO4 thermodynamically stable?
What is the crystal structure of Li2MgSiO4?
How many polymorphs of Li2MgSiO4 are known?
How is Li2MgSiO4 synthesized?
What elements does Li2MgSiO4 contain?
Where does the data for Li2MgSiO4 come from?
How It Compares
As a unique quaternary silicate, Li2MgSiO4 serves as a foundational example of stable lithium-magnesium-based ceramics. It occupies a distinct space within the broader landscape of insulating oxides, providing a baseline for understanding how the integration of alkali and alkaline-earth metals influences the overall thermodynamic landscape of silicate materials.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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