Ca2Sn
Ca2Sn is a thermodynamically stable semiconducting intermetallic compound composed of calcium and tin.
About Ca2Sn
Ca2Sn is a thermodynamically stable intermetallic compound that occupies a position on the convex hull, indicating robust structural integrity. As a semiconducting material, it offers unique electronic properties that distinguish it from purely metallic or insulating phases within the calcium-tin system.
Its significance lies in its well-documented structural diversity, supported by extensive data across multiple materials databases. This stability and electronic character make it a subject of interest for researchers investigating specialized semiconductor materials and solid-state chemistry.
Key Properties
Cross-validated computational properties for Ca2Sn, aggregated across 4 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 Ca2Sn. 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 Ca2Sn, 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. |
|---|---|---|---|---|---|
| — | — | 0.20 | 0.0000 | -0.691 | — |
| Pnma (No. 62) | orthorhombic | 0.10 | 0.0000 | -0.740 | — |
| Pnma (No. 62) | orthorhombic | 0.06 | 0.0000 | -3.321 | 3.43 |
| Fm-3m (No. 225) | cubic | 0.66 | 0.0110 | -3.310 | 3.06 |
| Fm-3m (No. 225) | cubic | 0.69 | 0.0317 | -0.709 | — |
| — | — | 0.80 | 0.0321 | -0.659 | — |
| — | — | 0.00 | 0.7552 | 0.064 | — |
| — | — | 0.49 | 0.9477 | 0.256 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 2.25 |
| Cm (No. 8) | monoclinic | — | — | — | 2.67 |
| P2/m (No. 10) | monoclinic | — | — | — | 2.45 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.10 |
Applications
Where Ca2Sn is used.
Frequently Asked Questions
Common questions about Ca2Sn, answered from cross-validated data.
What is Ca2Sn?
Ca2Sn is a thermodynamically stable semiconducting intermetallic compound composed of calcium and tin.
What is Ca2Sn used for?
What is the band gap of Ca2Sn?
Is Ca2Sn a metal, semiconductor, or insulator?
Is Ca2Sn thermodynamically stable?
What is the crystal structure of Ca2Sn?
How many polymorphs of Ca2Sn are known?
What elements does Ca2Sn contain?
Where does the data for Ca2Sn come from?
How It Compares
As a stable intermetallic phase, Ca2Sn represents a foundational example of binary calcium-tin chemistry. It serves as a key reference point for understanding the electronic behavior and structural trends within this specific chemical system.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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