Ca2Sn3S8
Ca2Sn3S8 is a metastable semiconducting sulfide material composed of calcium, tin, and sulfur.
About Ca2Sn3S8
Ca2Sn3S8 is a complex ternary sulfide composed of calcium, tin, and sulfur. As a semiconducting material, it represents a specialized composition within the broader family of metal chalcogenides, characterized by its distinct structural arrangement and electronic behavior.
Despite its metastable nature, the compound has been the subject of significant structural investigation, as evidenced by its presence across multiple crystallographic databases. Its unique stoichiometry makes it a compelling candidate for fundamental studies into the stability and electronic tuning of complex sulfide systems.
Key Properties
Cross-validated computational properties for Ca2Sn3S8, 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.
Reported Structures
Lowest-energy structures reported for Ca2Sn3S8, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.13 | 0.0411 | -4.970 | 3.52 |
| C2/m (No. 12) | monoclinic | 1.09 | 0.0576 | -4.953 | 3.52 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.52 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.66 |
| R-3m (No. 166) | Trigonal | — | — | — | 3.60 |
| R-3m (No. 166) | Trigonal | — | — | — | 3.66 |
| R-3m (No. 166) | Trigonal | — | — | — | 3.52 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.60 |
| C2/m (No. 12) | — | — | — | — | — |
Applications
Where Ca2Sn3S8 is used.
Frequently Asked Questions
Common questions about Ca2Sn3S8, answered from cross-validated data.
What is Ca2Sn3S8?
Ca2Sn3S8 is a metastable semiconducting sulfide material composed of calcium, tin, and sulfur.
What is Ca2Sn3S8 used for?
What is the band gap of Ca2Sn3S8?
Is Ca2Sn3S8 a metal, semiconductor, or insulator?
Is Ca2Sn3S8 thermodynamically stable?
What is the crystal structure of Ca2Sn3S8?
What is the density of Ca2Sn3S8?
How many polymorphs of Ca2Sn3S8 are known?
What elements does Ca2Sn3S8 contain?
Where does the data for Ca2Sn3S8 come from?
How It Compares
As a unique ternary sulfide, Ca2Sn3S8 serves as a distinct example of how calcium and tin can be integrated into a sulfur-based framework. It occupies a niche position in materials science where the interplay between its constituent elements dictates its semiconducting properties and structural complexity.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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