Ca2SnS4
This compound is a ternary sulfide material composed of calcium, tin, and sulfur. It is primarily investigated in materials science research for its potential utility in optoelectronic devices and as a semiconductor material.
CaSSn
Overview
Key Properties
Cross-validated computational properties for Ca2SnS4, 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.
0.86–2.44 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
81
3 databases, 16 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ca2SnS4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.26 | 0.0000 | -5.188 | 2.88 |
| Cmmm (No. 65) | orthorhombic | 1.09 | 0.0213 | -5.167 | 3.06 |
| Pbam (No. 55) | orthorhombic | 0.87 | 0.0280 | -5.160 | 3.35 |
| Pnma (No. 62) | orthorhombic | 2.04 | 0.0387 | -5.150 | 3.11 |
| Ama2 (No. 40) | orthorhombic | 2.44 | 0.0706 | -5.118 | 3.12 |
| P-62m (No. 189) | hexagonal | 0.86 | 0.0728 | -5.116 | 3.44 |
| Pbca (No. 61) | orthorhombic | 1.33 | 0.0896 | -5.099 | 3.17 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0908 | -5.098 | 3.02 |
| P4122 (No. 91) | tetragonal | 1.64 | 0.1018 | -5.087 | 2.93 |
| P21/c (No. 14) | monoclinic | 2.03 | 0.1086 | -5.080 | 2.99 |
| Pna21 (No. 33) | orthorhombic | 2.03 | 0.1135 | -5.075 | 3.06 |
| P21/c (No. 14) | monoclinic | 1.82 | 0.1228 | -5.066 | 3.06 |
Uses
Applications
Where Ca2SnS4 is used.
Semiconductor researchOptoelectronic device developmentPhotovoltaic material studies
Reference
Frequently Asked Questions
Common questions about Ca2SnS4, answered from cross-validated data.
What is Ca2SnS4?
This compound is a ternary sulfide material composed of calcium, tin, and sulfur. It is primarily investigated in materials science research for its potential utility in optoelectronic devices and as a semiconductor material.
More questions
What is Ca2SnS4 used for?
Ca2SnS4 is used in semiconductor research, optoelectronic device development, and photovoltaic material studies.
What is the band gap of Ca2SnS4?
Ca2SnS4 has a DFT-computed band gap of 0.86–2.44 eV across 81 reported structures.
Is Ca2SnS4 a metal, semiconductor, or insulator?
With a band gap up to 2.44 eV it is a semiconductor.
Is Ca2SnS4 thermodynamically stable?
Yes — Ca2SnS4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ca2SnS4?
The lowest-energy reported polymorph of Ca2SnS4 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Ca2SnS4?
The computed density of the ground-state structure of Ca2SnS4 is 2.88 g/cm³.
How many polymorphs of Ca2SnS4 are known?
81 structures of Ca2SnS4 are reported across 3 databases, spanning 16 distinct space groups.
What elements does Ca2SnS4 contain?
Ca2SnS4 contains Ca, S, and Sn (3 elements).
Where does the data for Ca2SnS4 come from?
Ca2SnS4 data is cross-referenced from materials_project, jarvis.
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).
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