Ir2S3
Ir2S3 is a thermodynamically stable semiconducting iridium sulfide used in materials science research.
About Ir2S3
Ir2S3 is a stable binary sulfide featuring iridium in a semiconducting electronic state. Its position on the convex hull indicates a robust thermodynamic profile, making it a reliable candidate for materials research where structural integrity is paramount.
With extensive documentation across multiple databases, this compound serves as a significant subject for studying transition metal chalcogenides. Its electronic characteristics suggest utility in specialized semiconductor applications where specific band structures are required.
Key Properties
Cross-validated computational properties for Ir2S3, 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.
Reported Structures
Lowest-energy structures reported for Ir2S3, 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. |
|---|---|---|---|---|---|
| Pbcn (No. 60) | orthorhombic | 0.78 | 0.0000 | -26.252 | 10.05 |
| R-3c (No. 167) | trigonal | 1.14 | 0.0008 | -26.251 | 9.69 |
| Cm (No. 8) | Monoclinic | — | — | — | 9.54 |
| Pm (No. 6) | Monoclinic | — | — | — | 8.72 |
| P1 (No. 1) | Triclinic | — | — | — | 12.26 |
| P1 (No. 1) | Triclinic | — | — | — | 8.61 |
| Cm (No. 8) | Monoclinic | — | — | — | 10.24 |
| Cm (No. 8) | Monoclinic | — | — | — | 7.31 |
| Cm (No. 8) | Monoclinic | — | — | — | 10.82 |
| Cm (No. 8) | Monoclinic | — | — | — | 8.67 |
| R-3c (No. 167) | Trigonal | — | — | — | 9.57 |
| R-3c (No. 167) | Trigonal | — | — | — | 9.90 |
Applications
Where Ir2S3 is used.
Frequently Asked Questions
Common questions about Ir2S3, answered from cross-validated data.
What is Ir2S3?
Ir2S3 is a thermodynamically stable semiconducting iridium sulfide used in materials science research.
What is Ir2S3 used for?
What is the band gap of Ir2S3?
Is Ir2S3 a metal, semiconductor, or insulator?
Is Ir2S3 thermodynamically stable?
What is the crystal structure of Ir2S3?
What is the density of Ir2S3?
How many polymorphs of Ir2S3 are known?
What elements does Ir2S3 contain?
Where does the data for Ir2S3 come from?
How It Compares
As a distinct binary sulfide, Ir2S3 occupies a unique niche in the landscape of iridium-based materials, offering a stable semiconducting alternative to more common metallic or highly reactive iridium compounds.
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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