Ag2Ga2S4
This compound is a complex sulfide material belonging to the thiogallate family. It is primarily studied for its potential utility in nonlinear optical devices and optoelectronic applications due to its specific crystalline structure.
AgGaS
Overview
Key Properties
Cross-validated computational properties for Ag2Ga2S4, 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.
0.72–1.02 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.
19
2 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ag2Ga2S4, 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 | 0.96 | 0.0000 | -12.837 | 4.67 |
| Cc (No. 9) | monoclinic | 1.02 | 0.0026 | -12.834 | 4.54 |
| R3m (No. 160) | trigonal | 0.72 | 0.1782 | -12.658 | 5.11 |
| I-42d (No. 122) | — | — | — | — | — |
| Cc (No. 9) | — | — | — | — | — |
| I-42d (No. 122) | — | — | — | — | — |
| I-42d (No. 122) | — | — | — | — | — |
| I-42d (No. 122) | — | — | — | — | — |
| I-42d (No. 122) | — | — | — | — | — |
| I-42d (No. 122) | — | — | — | — | — |
| I-42d (No. 122) | — | — | — | — | — |
| I-42d (No. 122) | — | — | — | — | — |
Uses
Applications
Where Ag2Ga2S4 is used.
Nonlinear opticsInfrared laser technologySemiconductor research
Reference
Frequently Asked Questions
Common questions about Ag2Ga2S4, answered from cross-validated data.
What is Ag2Ga2S4?
This compound is a complex sulfide material belonging to the thiogallate family. It is primarily studied for its potential utility in nonlinear optical devices and optoelectronic applications due to its specific crystalline structure.
More questions
What is Ag2Ga2S4 used for?
Ag2Ga2S4 is used in nonlinear optics, infrared laser technology, and semiconductor research.
What is the band gap of Ag2Ga2S4?
Ag2Ga2S4 has a DFT-computed band gap of 0.72–1.02 eV across 19 reported structures.
Is Ag2Ga2S4 a metal, semiconductor, or insulator?
With a band gap up to 1.02 eV it is a semiconductor.
Is Ag2Ga2S4 thermodynamically stable?
Yes — Ag2Ga2S4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ag2Ga2S4?
The lowest-energy reported polymorph of Ag2Ga2S4 is tetragonal symmetry, space group I-42d (No. 122).
What is the density of Ag2Ga2S4?
The computed density of the ground-state structure of Ag2Ga2S4 is 4.67 g/cm³.
How many polymorphs of Ag2Ga2S4 are known?
19 structures of Ag2Ga2S4 are reported across 2 databases, spanning 3 distinct space groups.
What elements does Ag2Ga2S4 contain?
Ag2Ga2S4 contains Ag, Ga, and S (3 elements).
Where does the data for Ag2Ga2S4 come from?
Ag2Ga2S4 data is cross-referenced from materials_project, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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