GaCuS2
GaCuS2 has a DFT band gap of 0.18–0.71 eV across 4 reported structures in 2 space groups; its lowest-energy polymorph is tetragonal (I-42d (No. 122)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for GaCuS2, 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.
0.18–0.71 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.
4
2 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for GaCuS2, 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. |
|---|---|---|---|---|---|
| I-42d (No. 122) | tetragonal | 0.71 | 0.0000 | -10.288 | 4.41 |
| R3m (No. 160) | trigonal | 0.18 | 0.1751 | -10.113 | 4.60 |
| I-42d (No. 122) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about GaCuS2, answered from cross-validated data.
What is the band gap of GaCuS2?
GaCuS2 has a DFT-computed band gap of 0.18–0.71 eV across 4 reported structures.
More questions
Is GaCuS2 a metal, semiconductor, or insulator?
With a band gap up to 0.71 eV it is a semiconductor.
Is GaCuS2 thermodynamically stable?
Yes — GaCuS2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of GaCuS2?
The lowest-energy reported polymorph of GaCuS2 is tetragonal symmetry, space group I-42d (No. 122).
What is the density of GaCuS2?
The computed density of the ground-state structure of GaCuS2 is 4.41 g/cm³.
How many polymorphs of GaCuS2 are known?
4 structures of GaCuS2 are reported across 2 databases, spanning 2 distinct space groups.
What elements does GaCuS2 contain?
GaCuS2 contains Cu, Ga, and S (3 elements).
Where does the data for GaCuS2 come from?
GaCuS2 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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