Ca3SnS5
Ca3SnS5 is a semiconducting ternary sulfide compound that exhibits significant structural variety despite its metastable nature.
About Ca3SnS5
Ca3SnS5 is a complex ternary sulfide composed of calcium, tin, and sulfur. As a semiconducting material, it represents an interesting subject for structural analysis within the broader family of chalcogenide compounds.
While the material is characterized as being above the thermodynamic hull, its structural diversity is evidenced by numerous reported configurations across various databases. This suggests a complex energy landscape that continues to be a focus for researchers investigating metastable sulfide phases.
Key Properties
Cross-validated computational properties for Ca3SnS5, 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 Ca3SnS5, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 2.02 | 0.1051 | -5.146 | 2.67 |
| R3m (No. 160) | trigonal | 1.95 | 0.1599 | -5.091 | 2.67 |
| Cm (No. 8) | monoclinic | 1.70 | 0.1632 | -5.088 | 2.58 |
| Pnma (No. 62) | orthorhombic | 2.19 | 0.2072 | -5.044 | 2.90 |
| P63cm (No. 185) | hexagonal | 0.02 | 0.2099 | -5.041 | 3.29 |
| I4/mcm (No. 140) | tetragonal | 1.01 | 0.2556 | -4.996 | 3.14 |
| P63/mcm (No. 193) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| R3m (No. 160) | Trigonal | — | — | — | 2.67 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.62 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.58 |
Frequently Asked Questions
Common questions about Ca3SnS5, answered from cross-validated data.
What is Ca3SnS5?
Ca3SnS5 is a semiconducting ternary sulfide compound that exhibits significant structural variety despite its metastable nature.
What is the band gap of Ca3SnS5?
Is Ca3SnS5 a metal, semiconductor, or insulator?
Is Ca3SnS5 thermodynamically stable?
What is the crystal structure of Ca3SnS5?
What is the density of Ca3SnS5?
How many polymorphs of Ca3SnS5 are known?
What elements does Ca3SnS5 contain?
Where does the data for Ca3SnS5 come from?
How It Compares
As a unique ternary sulfide, Ca3SnS5 occupies a specific niche in materials science where its semiconducting nature is balanced against its relative thermodynamic instability. It serves as a case study for exploring structural polymorphism in complex calcium-tin-sulfur systems where stable ground-state configurations are not easily achieved.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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