InGaS3
InGaS3 is a stable semiconducting material composed of indium, gallium, and sulfur that is utilized in materials science research.
About InGaS3
InGaS3 is a semiconducting ternary chalcogenide that exists in a thermodynamically stable state on the convex hull. Its composition of indium, gallium, and sulfur allows for complex structural arrangements, as evidenced by the significant number of reported structures across major materials databases.
This material is of interest to researchers investigating new semiconductors for electronic and optical technologies. Its stability and electronic character make it a candidate for further exploration in thin-film applications and other semiconductor-based device architectures.
Key Properties
Cross-validated computational properties for InGaS3, aggregated across 3 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of InGaS3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for InGaS3, 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. |
|---|---|---|---|---|---|
| P61 (No. 169) | hexagonal | 2.66 | 0.0000 | -12.405 | 3.89 |
| — | — | 2.23 | 0.0000 | -0.798 | — |
| Cmc21 (No. 36) | orthorhombic | 1.55 | 0.0000 | -0.678 | — |
| — | — | 1.74 | 0.0100 | -0.788 | — |
| Cmc21 (No. 36) | orthorhombic | 1.67 | 0.0172 | -12.388 | 3.97 |
| P1 (No. 1) | triclinic | 0.61 | 0.0412 | -0.637 | — |
| P1 (No. 1) | triclinic | 0.05 | 0.0760 | -12.329 | 3.83 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.2985 | -12.106 | 3.68 |
| — | — | 0.00 | 0.5000 | -0.298 | — |
| R3m (No. 160) | trigonal | — | — | — | 4.04 |
| P61 (No. 169) | hexagonal | — | — | — | 3.86 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 4.14 |
Applications
Where InGaS3 is used.
Frequently Asked Questions
Common questions about InGaS3, answered from cross-validated data.
What is InGaS3?
InGaS3 is a stable semiconducting material composed of indium, gallium, and sulfur that is utilized in materials science research.
What is InGaS3 used for?
What is the band gap of InGaS3?
Is InGaS3 a metal, semiconductor, or insulator?
Is InGaS3 thermodynamically stable?
What is the crystal structure of InGaS3?
What is the density of InGaS3?
How many polymorphs of InGaS3 are known?
What elements does InGaS3 contain?
Where does the data for InGaS3 come from?
How It Compares
As a distinct ternary compound, InGaS3 represents a unique stoichiometric balance within the indium-gallium-sulfur system. While it shares elemental components with various binary sulfides, it offers a specific structural identity that differentiates it from simpler binary analogs, providing a stable platform for studying complex semiconductor behavior.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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