Cu2SnS3
Cu2SnS3 has a DFT band gap of 0.03 eV across 15 reported structures in 4 space groups; its lowest-energy polymorph is orthorhombic (Imm2 (No. 44)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Cu2SnS3, 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.
0.03 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.
15
4 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Cu2SnS3, 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 |
| Cc (No. 9) | — | — | — | — | — |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 4.63 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 4.80 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 4.75 |
| Cc (No. 9) | Monoclinic | — | — | — | 4.80 |
| Fdd2 (No. 43) | Orthorhombic | — | — | — | 4.60 |
| No. 0 | unknown | — | — | — | 1.18 |
| Cc (No. 9) | Monoclinic | — | — | — | 4.62 |
| Cc (No. 9) | Monoclinic | — | — | — | 4.75 |
Reference
Frequently Asked Questions
Common questions about Cu2SnS3, answered from cross-validated data.
What is the band gap of Cu2SnS3?
Cu2SnS3 has a DFT-computed band gap of 0.03 eV across 15 reported structures.
More questions
Is Cu2SnS3 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Cu2SnS3 thermodynamically stable?
Yes — Cu2SnS3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Cu2SnS3?
The lowest-energy reported polymorph of Cu2SnS3 is orthorhombic symmetry, space group Imm2 (No. 44).
What is the density of Cu2SnS3?
The computed density of the ground-state structure of Cu2SnS3 is 4.74 g/cm³.
How many polymorphs of Cu2SnS3 are known?
15 structures of Cu2SnS3 are reported across 4 databases, spanning 4 distinct space groups.
What elements does Cu2SnS3 contain?
Cu2SnS3 contains Cu, S, and Sn (3 elements).
Where does the data for Cu2SnS3 come from?
Cu2SnS3 data is cross-referenced from materials_project, jarvis, mpaloe, cod.
Explore
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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