CaSnS3
Calcium tin sulfide is a ternary chalcogenide semiconductor material known for its potential in optoelectronic devices. It is primarily researched for its role in sustainable energy technologies due to its favorable light-absorption properties.
CaSSn
Overview
Key Properties
Cross-validated computational properties for CaSnS3, 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.
0.04–1.88 eV
Range across DFT structures
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.
0.067 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
102
3 databases, 26 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CaSnS3, 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. |
|---|---|---|---|---|---|
| I41/a (No. 88) | tetragonal | 0.81 | 0.0670 | -5.006 | 3.32 |
| R-3 (No. 148) | trigonal | 1.62 | 0.0724 | -5.001 | 3.44 |
| Pnma (No. 62) | orthorhombic | 0.82 | 0.0738 | -4.999 | 3.85 |
| P21/c (No. 14) | monoclinic | 1.37 | 0.0834 | -4.990 | 3.08 |
| Cmcm (No. 63) | orthorhombic | 0.42 | 0.0890 | -4.984 | 3.83 |
| P-1 (No. 2) | triclinic | 1.88 | 0.0902 | -4.983 | 3.13 |
| P21 (No. 4) | monoclinic | 0.37 | 0.1087 | -4.964 | 3.36 |
| P21/c (No. 14) | monoclinic | 1.74 | 0.1088 | -4.964 | 2.84 |
| P-1 (No. 2) | triclinic | 1.72 | 0.1090 | -4.964 | 2.84 |
| Pnma (No. 62) | orthorhombic | 0.91 | 0.1115 | -4.962 | 3.70 |
| P212121 (No. 19) | orthorhombic | 1.58 | 0.1163 | -4.957 | 3.29 |
| Pmc21 (No. 26) | orthorhombic | 0.85 | 0.1331 | -4.940 | 3.56 |
Uses
Applications
Where CaSnS3 is used.
Photovoltaic cellsPhotodetectorsSemiconductor research
Reference
Frequently Asked Questions
Common questions about CaSnS3, answered from cross-validated data.
What is CaSnS3?
Calcium tin sulfide is a ternary chalcogenide semiconductor material known for its potential in optoelectronic devices. It is primarily researched for its role in sustainable energy technologies due to its favorable light-absorption properties.
More questions
What is CaSnS3 used for?
CaSnS3 is used in photovoltaic cells, photodetectors, and semiconductor research.
What is the band gap of CaSnS3?
CaSnS3 has a DFT-computed band gap of 0.04–1.88 eV across 102 reported structures.
Is CaSnS3 a metal, semiconductor, or insulator?
With a band gap up to 1.88 eV it is a semiconductor.
Is CaSnS3 thermodynamically stable?
CaSnS3 has a lowest energy above hull of 0.067 eV/atom (metastable).
What is the crystal structure of CaSnS3?
The lowest-energy reported polymorph of CaSnS3 is tetragonal symmetry, space group I41/a (No. 88).
What is the density of CaSnS3?
The computed density of the ground-state structure of CaSnS3 is 3.32 g/cm³.
How many polymorphs of CaSnS3 are known?
102 structures of CaSnS3 are reported across 3 databases, spanning 26 distinct space groups.
What elements does CaSnS3 contain?
CaSnS3 contains Ca, S, and Sn (3 elements).
Where does the data for CaSnS3 come from?
CaSnS3 data is cross-referenced from materials_project.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
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