IrS2
IrS2 is a thermodynamically stable semiconducting compound composed of iridium and sulfur.
About IrS2
IrS2 is a semiconducting iridium sulfide that sits firmly on the thermodynamic convex hull, indicating high stability. Its electronic character makes it an interesting subject for materials research, particularly where robust, stable inorganic semiconductors are required for specialized device architectures.
With a significant number of reported structures across various databases, this compound is well-documented in the scientific literature. Its stability and distinct electronic properties position it as a reliable candidate for further exploration in solid-state chemistry and materials engineering.
Key Properties
Cross-validated computational properties for IrS2, aggregated across 4 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 IrS2. 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 IrS2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.54 | 0.0000 | -23.312 | 8.40 |
| Pa-3 (No. 205) | cubic | 0.00 | 0.1133 | -23.199 | 8.98 |
| C2 (No. 5) | Monoclinic | — | — | — | 8.30 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.07 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 8.97 |
| Pnnm (No. 58) | Orthorhombic | — | — | — | 7.59 |
| C2 (No. 5) | Monoclinic | — | — | — | 11.03 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 6.28 |
| P1 (No. 1) | Triclinic | — | — | — | 8.76 |
| P-1 (No. 2) | Triclinic | — | — | — | 12.08 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.40 |
| C2/m (No. 12) | Monoclinic | — | — | — | 11.95 |
Applications
Where IrS2 is used.
Frequently Asked Questions
Common questions about IrS2, answered from cross-validated data.
What is IrS2?
IrS2 is a thermodynamically stable semiconducting compound composed of iridium and sulfur.
What is IrS2 used for?
What is the band gap of IrS2?
Is IrS2 a metal, semiconductor, or insulator?
Is IrS2 thermodynamically stable?
What is the crystal structure of IrS2?
What is the density of IrS2?
How many polymorphs of IrS2 are known?
What elements does IrS2 contain?
Where does the data for IrS2 come from?
How It Compares
As a stable binary sulfide, IrS2 represents a well-defined point in the landscape of iridium-based chalcogenides. It serves as a benchmark for stability within its chemical family, providing a clear reference for researchers investigating the interplay between transition metal d-orbitals and chalcogen bonding in semiconducting systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
Analyze IrS2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →