Cu4Se6Sn2
Cu4Se6Sn2 has a DFT band gap of 0.02–0.09 eV across 13 reported structures in 4 space groups; its lowest-energy polymorph is monoclinic (Cc (No. 9)). Cross-validated across 4 computational databases.
Overview
Key Properties
Cross-validated computational properties for Cu4Se6Sn2, 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.
0.02–0.09 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.
0.013 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
4 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Cu4Se6Sn2, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 0.09 | 0.0128 | -15.238 | 5.54 |
| Cc (No. 9) | monoclinic | 0.00 | 0.0130 | -15.237 | 5.57 |
| Imm2 (No. 44) | orthorhombic | 0.00 | 0.0138 | -15.237 | 5.52 |
| Cc (No. 9) | monoclinic | 0.00 | 0.0140 | -15.236 | 5.59 |
| Fdd2 (No. 43) | orthorhombic | 0.02 | 0.0153 | -15.235 | 5.61 |
| No. 0 | unknown | — | — | — | 1.44 |
| — | — | — | — | — | 4.53 |
| No. 0 | unknown | — | — | — | 1.45 |
| — | — | — | — | — | 5.55 |
| Cc (No. 9) | — | — | — | — | — |
| — | — | — | — | — | 5.59 |
| Cc (No. 9) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Cu4Se6Sn2, answered from cross-validated data.
What is the band gap of Cu4Se6Sn2?
Cu4Se6Sn2 has a DFT-computed band gap of 0.02–0.09 eV across 13 reported structures.
More questions
Is Cu4Se6Sn2 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Cu4Se6Sn2 thermodynamically stable?
Cu4Se6Sn2 has a lowest energy above hull of 0.013 eV/atom (near hull (likely stable)).
What is the crystal structure of Cu4Se6Sn2?
The lowest-energy reported polymorph of Cu4Se6Sn2 is monoclinic symmetry, space group Cc (No. 9).
What is the density of Cu4Se6Sn2?
The computed density of the ground-state structure of Cu4Se6Sn2 is 5.54 g/cm³.
How many polymorphs of Cu4Se6Sn2 are known?
13 structures of Cu4Se6Sn2 are reported across 4 databases, spanning 4 distinct space groups.
What elements does Cu4Se6Sn2 contain?
Cu4Se6Sn2 contains Cu, Se, and Sn (3 elements).
Where does the data for Cu4Se6Sn2 come from?
Cu4Se6Sn2 data is cross-referenced from materials_project, cod, omat24, aflow.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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