ZrIN
ZrIN is a thermodynamically stable, semiconducting ternary compound containing zirconium, iodine, and nitrogen.
About ZrIN
ZrIN is a distinct ternary compound composed of zirconium, iodine, and nitrogen. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration within its chemical system, offering a unique structural framework for further investigation. Its electronic character is defined as semiconducting, positioning it as a candidate for specialized electronic or optoelectronic applications where specific band structures are required. The material has been the subject of significant structural analysis, with multiple configurations documented across various databases, highlighting its complexity and the interest it garners in solid-state chemistry. This depth of data underscores its potential utility in developing novel inorganic materials with tailored physical properties.
Key Properties
Cross-validated computational properties for ZrIN, 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 ZrIN. 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 ZrIN, 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. |
|---|---|---|---|---|---|
| — | — | 1.42 | 0.0000 | -1.497 | — |
| Pmmn (No. 59) | orthorhombic | 1.28 | 0.0000 | -1.555 | — |
| Pmmn (No. 59) | orthorhombic | 1.22 | 0.0000 | -7.630 | 5.14 |
| R-3m (No. 166) | trigonal | 0.72 | 0.0094 | -1.545 | — |
| Pmmn (No. 59) | orthorhombic | 1.33 | 0.0112 | -1.543 | — |
| R-3m (No. 166) | trigonal | 0.78 | 0.0237 | -1.531 | — |
| — | — | 0.82 | 0.0280 | -1.469 | — |
| R-3m (No. 166) | trigonal | 0.74 | 0.0292 | -7.601 | 5.82 |
| P4mm (No. 99) | tetragonal | 0.00 | 2.3475 | 0.793 | — |
| P-1 (No. 2) | triclinic | — | — | — | 5.40 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.81 |
| Pmma (No. 51) | orthorhombic | — | — | — | 5.85 |
Applications
Where ZrIN is used.
Frequently Asked Questions
Common questions about ZrIN, answered from cross-validated data.
What is ZrIN?
ZrIN is a thermodynamically stable, semiconducting ternary compound containing zirconium, iodine, and nitrogen.
What is ZrIN used for?
What is the band gap of ZrIN?
Is ZrIN a metal, semiconductor, or insulator?
Is ZrIN thermodynamically stable?
What is the crystal structure of ZrIN?
How many polymorphs of ZrIN are known?
What elements does ZrIN contain?
Where does the data for ZrIN come from?
How It Compares
As a unique ternary nitride-iodide, ZrIN occupies a specialized niche in materials science. Without direct structural siblings in this specific chemical class, it stands as a primary reference point for understanding the interplay between heavy halogen anions and transition metal-nitrogen networks in stable solid-state architectures.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze ZrIN in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →