FeCu2Sn3S8
FeCu2Sn3S8 has a DFT band gap of 0.65 eV across 4 reported structures in 1 space group; its lowest-energy polymorph is trigonal (R-3m (No. 166)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for FeCu2Sn3S8, aggregated across 2 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.
0.65 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.
0.012 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
2 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for FeCu2Sn3S8, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.65 | 0.0125 | -5.081 | 4.77 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.77 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.96 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.90 |
Reference
Frequently Asked Questions
Common questions about FeCu2Sn3S8, answered from cross-validated data.
What is the band gap of FeCu2Sn3S8?
FeCu2Sn3S8 has a DFT-computed band gap of 0.65 eV across 4 reported structures.
More questions
Is FeCu2Sn3S8 a metal, semiconductor, or insulator?
With a band gap up to 0.65 eV it is a semiconductor.
Is FeCu2Sn3S8 thermodynamically stable?
FeCu2Sn3S8 has a lowest energy above hull of 0.012 eV/atom (near hull (likely stable)).
What is the crystal structure of FeCu2Sn3S8?
The lowest-energy reported polymorph of FeCu2Sn3S8 is trigonal symmetry, space group R-3m (No. 166).
What is the density of FeCu2Sn3S8?
The computed density of the ground-state structure of FeCu2Sn3S8 is 4.77 g/cm³.
How many polymorphs of FeCu2Sn3S8 are known?
4 structures of FeCu2Sn3S8 are reported across 2 databases, spanning 1 distinct space group.
What elements does FeCu2Sn3S8 contain?
FeCu2Sn3S8 contains Cu, Fe, S, and Sn (4 elements).
Where does the data for FeCu2Sn3S8 come from?
FeCu2Sn3S8 data is cross-referenced from materials_project, mpaloe.
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).
- mpaloe — Data from mpaloe.
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