ZnCu2SiS4
ZnCu2SiS4 has a DFT band gap of 1.28–1.61 eV across 5 reported structures in 2 space groups; its lowest-energy polymorph is monoclinic (Pc (No. 7)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for ZnCu2SiS4, 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.
1.28–1.61 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
2 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for ZnCu2SiS4, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 1.61 | 0.0000 | -4.731 | 4.06 |
| Pmn21 (No. 31) | orthorhombic | 1.28 | 0.0016 | -4.729 | 4.08 |
| Pmn21 (No. 31) | — | — | — | — | — |
| Pmn21 (No. 31) | — | — | — | — | — |
| Pmn21 (No. 31) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about ZnCu2SiS4, answered from cross-validated data.
What is the band gap of ZnCu2SiS4?
ZnCu2SiS4 has a DFT-computed band gap of 1.28–1.61 eV across 5 reported structures.
More questions
Is ZnCu2SiS4 a metal, semiconductor, or insulator?
With a band gap up to 1.61 eV it is a semiconductor.
Is ZnCu2SiS4 thermodynamically stable?
Yes — ZnCu2SiS4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of ZnCu2SiS4?
The lowest-energy reported polymorph of ZnCu2SiS4 is monoclinic symmetry, space group Pc (No. 7).
What is the density of ZnCu2SiS4?
The computed density of the ground-state structure of ZnCu2SiS4 is 4.06 g/cm³.
How many polymorphs of ZnCu2SiS4 are known?
5 structures of ZnCu2SiS4 are reported across 2 databases, spanning 2 distinct space groups.
What elements does ZnCu2SiS4 contain?
ZnCu2SiS4 contains Cu, S, Si, and Zn (4 elements).
Where does the data for ZnCu2SiS4 come from?
ZnCu2SiS4 data is cross-referenced from materials_project, jarvis.
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).
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