IrN2
IrN2 is a semiconducting iridium nitride compound that exists as a metastable phase in materials research.
About IrN2
IrN2 is a semiconducting compound composed of iridium and nitrogen. Its electronic properties make it a subject of interest for researchers investigating the behavior of transition metal nitrides under various conditions. Given its position relative to the thermodynamic hull, it is considered a metastable phase. The high number of reported structures suggests significant interest in its potential configurations and synthesis pathways in materials science.
Key Properties
Cross-validated computational properties for IrN2, 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 IrN2. 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 IrN2, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0938 | 0.094 | — |
| P21/c (No. 14) | monoclinic | 0.32 | 0.1652 | -23.374 | 12.99 |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.2158 | -23.323 | 13.03 |
| — | — | 0.48 | 0.2783 | 0.278 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.3095 | -23.229 | 12.78 |
| P21/c (No. 14) | monoclinic | 0.47 | 0.3174 | 0.307 | — |
| — | — | 0.00 | 0.3262 | 0.326 | — |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.3698 | 0.359 | — |
| — | — | 0.00 | 0.4221 | 0.422 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.4458 | 0.436 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.4463 | 0.436 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.4463 | 0.436 | — |
Applications
Where IrN2 is used.
Frequently Asked Questions
Common questions about IrN2, answered from cross-validated data.
What is IrN2?
IrN2 is a semiconducting iridium nitride compound that exists as a metastable phase in materials research.
What is IrN2 used for?
What is the band gap of IrN2?
Is IrN2 a metal, semiconductor, or insulator?
Is IrN2 thermodynamically stable?
What is the crystal structure of IrN2?
What is the density of IrN2?
How many polymorphs of IrN2 are known?
What elements does IrN2 contain?
Where does the data for IrN2 come from?
How It Compares
As a unique iridium-nitrogen phase, IrN2 serves as a critical reference point for understanding the bonding and stability limits of transition metal nitrides, which are often explored for their extreme hardness and potential as superhard materials.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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