La2S5Si
La2S5Si is a stable, semiconducting ternary sulfide containing lanthanum, sulfur, and silicon.
About La2S5Si
La2S5Si is a complex ternary sulfide composed of lanthanum, sulfur, and silicon. As a thermodynamically stable compound residing on the convex hull, it represents a well-defined phase within its chemical system, offering a robust structural framework for investigation.
The material exhibits semiconducting electronic character, making it an intriguing candidate for specialized electronic or optoelectronic applications. Its unique elemental combination allows for diverse coordination environments that are essential for tailoring functional properties in inorganic materials.
Key Properties
Cross-validated computational properties for La2S5Si, 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 La2S5Si. 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 La2S5Si, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.34 | 0.0000 | -15.463 | 4.11 |
| P21/c (No. 14) | monoclinic | 2.35 | 0.1905 | -15.273 | 3.47 |
| No. 0 | unknown | — | — | — | 1.04 |
| — | — | — | — | — | — |
Applications
Where La2S5Si is used.
Frequently Asked Questions
Common questions about La2S5Si, answered from cross-validated data.
What is La2S5Si?
La2S5Si is a stable, semiconducting ternary sulfide containing lanthanum, sulfur, and silicon.
What is La2S5Si used for?
What is the band gap of La2S5Si?
Is La2S5Si a metal, semiconductor, or insulator?
Is La2S5Si thermodynamically stable?
What is the crystal structure of La2S5Si?
What is the density of La2S5Si?
How many polymorphs of La2S5Si are known?
What elements does La2S5Si contain?
Where does the data for La2S5Si come from?
How It Compares
As a distinct ternary phase, La2S5Si occupies a specific niche in the landscape of lanthanum-based sulfides. Unlike simpler binary sulfides, this compound leverages the structural versatility of silicon to achieve a stable configuration that is distinct from more common, highly symmetric chalcogenides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- alexandria — Data from alexandria.
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