Li4CuSi2O7
Li4CuSi2O7 is a metastable, semiconducting lithium copper silicate used primarily in fundamental materials research.
About Li4CuSi2O7
Li4CuSi2O7 is a complex silicate material containing lithium and copper. As a semiconducting compound, it represents a unique intersection of transition metal chemistry and silicate framework structures, offering interesting electronic properties for specialized investigation. Its metastable nature suggests that its synthesis and structural integrity are highly sensitive to processing conditions, making it a subject of significant interest for researchers mapping the stability limits of lithium-rich oxides. The material is primarily studied for its structural diversity, with multiple reported configurations documented across material databases. These findings highlight its role as a candidate for exploring ion mobility and electronic behavior in complex inorganic lattices.
Key Properties
Cross-validated computational properties for Li4CuSi2O7, 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 Li4CuSi2O7. 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 Li4CuSi2O7, 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. |
|---|---|---|---|---|---|
| C2 (No. 5) | monoclinic | 0.64 | 0.0380 | -6.655 | 2.98 |
| C2 (No. 5) | monoclinic | 0.69 | 0.0431 | -2.387 | — |
| Cc (No. 9) | monoclinic | 0.13 | 0.0493 | -6.644 | 2.95 |
| — | — | 0.00 | 0.1364 | -2.338 | — |
| C2 (No. 5) | monoclinic | — | — | — | 3.05 |
| Cc (No. 9) | monoclinic | — | — | — | 3.11 |
| C2 (No. 5) | monoclinic | — | — | — | 2.98 |
| Cc (No. 9) | monoclinic | — | — | — | 2.95 |
| Cc (No. 9) | monoclinic | — | — | — | 3.02 |
| C2 (No. 5) | monoclinic | — | — | — | 3.13 |
Applications
Where Li4CuSi2O7 is used.
Frequently Asked Questions
Common questions about Li4CuSi2O7, answered from cross-validated data.
What is Li4CuSi2O7?
Li4CuSi2O7 is a metastable, semiconducting lithium copper silicate used primarily in fundamental materials research.
What is Li4CuSi2O7 used for?
What is the band gap of Li4CuSi2O7?
Is Li4CuSi2O7 a metal, semiconductor, or insulator?
Is Li4CuSi2O7 thermodynamically stable?
What is the crystal structure of Li4CuSi2O7?
What is the density of Li4CuSi2O7?
How many polymorphs of Li4CuSi2O7 are known?
What elements does Li4CuSi2O7 contain?
Where does the data for Li4CuSi2O7 come from?
How It Compares
As a unique inorganic compound, Li4CuSi2O7 occupies a distinct niche in materials science, serving as a primary subject for studies on metastable lithium-copper silicates where structural complexity is the defining characteristic.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Li4CuSi2O7 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →