YN
Yttrium nitride is a stable semiconducting material composed of yttrium and nitrogen that is frequently analyzed for its structural and electronic properties.
About YN
Yttrium nitride is a semiconducting binary compound that exists in a thermodynamically stable state on the convex hull. Its structural integrity and electronic properties make it a subject of significant interest for researchers investigating the fundamental behavior of rare-earth nitrides.
Due to its high data richness, this compound has been extensively characterized across multiple structural databases. Its stable nature provides a reliable foundation for exploring the interplay between yttrium and nitrogen in various crystalline configurations.
Key Properties
Cross-validated computational properties for YN, 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 YN. 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 YN, 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. |
|---|---|---|---|---|---|
| — | — | 0.42 | 0.0000 | -1.795 | — |
| Fm-3m (No. 225) | cubic | 0.31 | 0.0000 | -1.970 | — |
| Fm-3m (No. 225) | cubic | 0.14 | 0.0000 | -16.721 | 5.82 |
| — | — | 0.41 | 0.0004 | -1.795 | — |
| P63/mmc (No. 194) | hexagonal | 0.67 | 0.0875 | -16.633 | 4.91 |
| — | — | 0.93 | 0.0886 | -1.707 | — |
| — | — | 1.10 | 0.0932 | -1.702 | — |
| P63/mmc (No. 194) | hexagonal | 0.78 | 0.1239 | -1.846 | — |
| — | — | 0.00 | 0.1906 | -1.605 | — |
| F-43m (No. 216) | cubic | 2.07 | 0.2477 | -16.473 | 4.60 |
| — | — | 2.42 | 0.2493 | -1.546 | — |
| F-43m (No. 216) | cubic | 2.23 | 0.3004 | -1.669 | — |
Applications
Where YN is used.
Frequently Asked Questions
Common questions about YN, answered from cross-validated data.
What is YN?
Yttrium nitride is a stable semiconducting material composed of yttrium and nitrogen that is frequently analyzed for its structural and electronic properties.
What is YN used for?
What is the band gap of YN?
Is YN a metal, semiconductor, or insulator?
Is YN thermodynamically stable?
What is the crystal structure of YN?
How many polymorphs of YN are known?
What elements does YN contain?
Where does the data for YN come from?
How It Compares
As a standalone entry in this context, YN serves as a primary reference point for the study of yttrium-based nitrides, demonstrating the robust stability characteristic of well-defined binary semiconductors.
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)
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