IrN2
Iridium dinitride is a synthetic inorganic compound composed of iridium and nitrogen. It is primarily studied in high-pressure physics research for its structural properties and potential as an incompressible material.
IrN
Overview
Key Properties
Cross-validated computational properties for IrN2, 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.
0.32 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.
0.165 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
191
3 databases, 26 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| 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 |
| Pa-3 (No. 205) | cubic | 0.00 | 0.3095 | -23.229 | 12.78 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.7493 | -22.790 | 11.76 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.7890 | -22.750 | 11.72 |
| P-1 (No. 2) | Triclinic | — | — | — | 11.63 |
| Cm (No. 8) | Monoclinic | — | — | — | 12.45 |
| C2/m (No. 12) | Monoclinic | — | — | — | 12.22 |
| C2/m (No. 12) | Monoclinic | — | — | — | 13.72 |
| C2/c (No. 15) | Monoclinic | — | — | — | 10.98 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.63 |
| P-1 (No. 2) | Triclinic | — | — | — | 9.97 |
Uses
Applications
Where IrN2 is used.
High-pressure materials researchFundamental condensed matter physics studies
Reference
Frequently Asked Questions
Common questions about IrN2, answered from cross-validated data.
What is IrN2?
Iridium dinitride is a synthetic inorganic compound composed of iridium and nitrogen. It is primarily studied in high-pressure physics research for its structural properties and potential as an incompressible material.
More questions
What is IrN2 used for?
IrN2 is used in high-pressure materials research and fundamental condensed matter physics studies.
What is the band gap of IrN2?
IrN2 has a DFT-computed band gap of 0.32 eV across 191 reported structures.
Is IrN2 a metal, semiconductor, or insulator?
With a band gap up to 0.32 eV it is a semiconductor.
Is IrN2 thermodynamically stable?
IrN2 has a lowest energy above hull of 0.165 eV/atom (above hull).
What is the crystal structure of IrN2?
The lowest-energy reported polymorph of IrN2 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of IrN2?
The computed density of the ground-state structure of IrN2 is 12.99 g/cm³.
How many polymorphs of IrN2 are known?
191 structures of IrN2 are reported across 3 databases, spanning 26 distinct space groups.
What elements does IrN2 contain?
IrN2 contains Ir and N (2 elements).
Where does the data for IrN2 come from?
IrN2 data is cross-referenced from materials_project, mpaloe.
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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