Ca2SnS4
Ca2SnS4 is a thermodynamically stable semiconducting sulfide material used in solid-state research.
About Ca2SnS4
Ca2SnS4 is a ternary sulfide compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline material of interest for fundamental solid-state chemistry studies.
With a high degree of structural data available across multiple databases, this compound serves as a significant reference point for researchers investigating complex chalcogenide systems. Its stable configuration makes it a compelling candidate for further exploration in optoelectronic and energy-related applications.
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.
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 Ca2SnS4. 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 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. |
|---|---|---|---|---|---|
| — | — | 2.42 | 0.0000 | -1.582 | — |
| Pnma (No. 62) | orthorhombic | 2.30 | 0.0000 | -5.188 | 2.88 |
| Pbam (No. 55) | orthorhombic | 0.73 | 0.0170 | -1.533 | — |
| Pbam (No. 55) | orthorhombic | 0.67 | 0.0170 | -1.533 | — |
| Cmmm (No. 65) | orthorhombic | 1.09 | 0.0213 | -5.167 | 3.06 |
| Pbam (No. 55) | orthorhombic | 0.87 | 0.0280 | -5.160 | 3.35 |
| Cmmm (No. 65) | orthorhombic | 0.94 | 0.0282 | -1.522 | — |
| Pnma (No. 62) | orthorhombic | 2.03 | 0.0387 | -5.150 | 3.11 |
| P-62m (No. 189) | hexagonal | 0.85 | 0.0548 | -1.495 | — |
| Ama2 (No. 40) | orthorhombic | 2.44 | 0.0706 | -5.118 | 3.12 |
| — | — | 2.55 | 0.0720 | -1.510 | — |
| P-62m (No. 189) | hexagonal | 0.86 | 0.0728 | -5.116 | 3.44 |
Applications
Where Ca2SnS4 is used.
Frequently Asked Questions
Common questions about Ca2SnS4, answered from cross-validated data.
What is Ca2SnS4?
Ca2SnS4 is a thermodynamically stable semiconducting sulfide material used in solid-state research.
What is Ca2SnS4 used for?
What is the band gap of Ca2SnS4?
Is Ca2SnS4 a metal, semiconductor, or insulator?
Is Ca2SnS4 thermodynamically stable?
What is the crystal structure of Ca2SnS4?
What is the density of Ca2SnS4?
How many polymorphs of Ca2SnS4 are known?
What elements does Ca2SnS4 contain?
Where does the data for Ca2SnS4 come from?
How It Compares
As a member of the ternary sulfide family, Ca2SnS4 occupies a stable position within the chemical space of calcium-tin-sulfur compounds. It serves as a foundational example of how these elements combine to form ordered, semiconducting frameworks that are thermodynamically favored.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
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