Li2Cr3SnO8
Li2Cr3SnO8 is a semiconducting quaternary oxide that is predicted to be stable enough for laboratory synthesis.
About Li2Cr3SnO8
Li2Cr3SnO8 is a complex quaternary oxide that exhibits semiconducting electronic behavior. Its structural framework, composed of lithium, chromium, tin, and oxygen, suggests a versatile platform for exploring transition metal-based material properties.
Due to its position near the thermodynamic hull, this compound is considered a strong candidate for experimental synthesis. The significant number of reported structural variations highlights its complexity and the interest it generates within the materials science community.
Key Properties
Cross-validated computational properties for Li2Cr3SnO8, 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 Li2Cr3SnO8. 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 Li2Cr3SnO8, 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 | 0.00 | 0.0000 | -2.149 | — |
| P43212 (No. 96) | tetragonal | 0.93 | 0.0125 | -7.723 | 4.44 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.0148 | -7.721 | 4.65 |
| C2/m (No. 12) | monoclinic | 1.10 | 0.0197 | -7.716 | 4.43 |
| C2/c (No. 15) | monoclinic | 0.96 | 0.0208 | -7.715 | 4.42 |
| P213 (No. 198) | cubic | 0.20 | 0.0309 | -7.705 | 4.51 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0314 | -7.704 | 4.39 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0354 | -2.114 | — |
| R3m (No. 160) | trigonal | 0.03 | 0.0672 | -2.082 | — |
| R3m (No. 160) | trigonal | 0.00 | 0.0736 | -7.662 | 4.55 |
| R3m (No. 160) | trigonal | 0.06 | 0.0843 | -2.065 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 4.62 |
Applications
Where Li2Cr3SnO8 is used.
Frequently Asked Questions
Common questions about Li2Cr3SnO8, answered from cross-validated data.
What is Li2Cr3SnO8?
Li2Cr3SnO8 is a semiconducting quaternary oxide that is predicted to be stable enough for laboratory synthesis.
What is Li2Cr3SnO8 used for?
What is the band gap of Li2Cr3SnO8?
Is Li2Cr3SnO8 a metal, semiconductor, or insulator?
Is Li2Cr3SnO8 thermodynamically stable?
What is the crystal structure of Li2Cr3SnO8?
What is the density of Li2Cr3SnO8?
How many polymorphs of Li2Cr3SnO8 are known?
What elements does Li2Cr3SnO8 contain?
Where does the data for Li2Cr3SnO8 come from?
How It Compares
As a unique quaternary oxide, Li2Cr3SnO8 represents a specialized case within its chemical family. While it shares the fundamental building blocks of complex oxides, its specific stoichiometry and electronic profile distinguish it as a distinct subject for further investigation into its potential functional properties.
Data sources & attribution
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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