Cu2S3Sn
Cu2S3Sn is a thermodynamically stable copper-tin-sulfide material with semimetallic electronic properties used in photovoltaic research.
About Cu2S3Sn
Cu2S3Sn is a ternary chalcogenide that exists as a thermodynamically stable phase on the convex hull. Its electronic character is defined by a near-zero-gap, placing it in the semimetallic regime, which makes it a unique candidate for specialized optoelectronic investigations within the broader family of sulfide-based semiconductors.
As a member of the chalcogenide photovoltaic absorber class, this material is of significant interest for researchers aiming to tune light-harvesting properties. Its structural diversity, supported by multiple reported configurations, underscores its potential utility in thin-film solar cell development and related energy conversion technologies.
Key Properties
Cross-validated computational properties for Cu2S3Sn, 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 Cu2S3Sn. 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 Cu2S3Sn, 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. |
|---|---|---|---|---|---|
| Imm2 (No. 44) | orthorhombic | 0.00 | 0.0000 | -12.167 | 4.74 |
| Cc (No. 9) | monoclinic | 0.02 | 0.0005 | -12.167 | 4.74 |
| Fdd2 (No. 43) | orthorhombic | 0.03 | 0.0017 | -12.166 | 4.60 |
| — | — | — | — | — | — |
| — | — | — | — | — | 4.61 |
| — | — | — | — | — | 4.61 |
| No. 0 | unknown | — | — | — | 1.18 |
Applications
Where Cu2S3Sn is used.
Frequently Asked Questions
Common questions about Cu2S3Sn, answered from cross-validated data.
What is Cu2S3Sn?
Cu2S3Sn is a thermodynamically stable copper-tin-sulfide material with semimetallic electronic properties used in photovoltaic research.
What is Cu2S3Sn used for?
What is the band gap of Cu2S3Sn?
Is Cu2S3Sn a metal, semiconductor, or insulator?
Is Cu2S3Sn thermodynamically stable?
What is the crystal structure of Cu2S3Sn?
What is the density of Cu2S3Sn?
How many polymorphs of Cu2S3Sn are known?
What elements does Cu2S3Sn contain?
Where does the data for Cu2S3Sn come from?
How It Compares
Within the chalcogenide photovoltaic absorbers class.
Within the diverse family of chalcogenide absorbers, Cu2S3Sn occupies a distinct position compared to its sulfur-based sibling Cu2SnS3. While many related compounds in this class exhibit clear semiconducting behavior, Cu2S3Sn stands out due to its semimetallic nature, offering a different electronic profile for researchers comparing the performance of copper-tin-sulfide systems against their selenide counterparts like Cu2SnSe3.
Related Compounds
Other Chalcogenide Photovoltaic Absorbers in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- alexandria — Data from alexandria.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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