YWN3
YWN3 is a thermodynamically stable semiconducting ternary nitride containing yttrium and tungsten.
About YWN3
YWN3 is a complex ternary nitride composed of yttrium, tungsten, and nitrogen. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement within the landscape of transition metal nitrides.
Its electronic character as a semiconductor suggests potential for specialized electronic or optoelectronic applications. With a significant number of reported structures across multiple databases, YWN3 is a material of considerable interest for researchers investigating stable, nitrogen-rich inorganic systems.
Key Properties
Cross-validated computational properties for YWN3, 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 YWN3. 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 YWN3, 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. |
|---|---|---|---|---|---|
| — | — | 2.50 | 0.0000 | -1.118 | — |
| C2/c (No. 15) | monoclinic | 2.19 | 0.0000 | -21.035 | 6.89 |
| Cmcm (No. 63) | orthorhombic | 1.23 | 0.0000 | -1.278 | — |
| C2/c (No. 15) | monoclinic | 2.41 | 0.0044 | -1.273 | — |
| R3c (No. 161) | trigonal | 1.59 | 0.0093 | -1.268 | — |
| Pmc21 (No. 26) | orthorhombic | 1.65 | 0.0126 | -1.265 | — |
| P21/m (No. 11) | monoclinic | 1.41 | 0.0198 | -21.015 | 6.66 |
| Cmcm (No. 63) | orthorhombic | 1.13 | 0.0224 | -21.013 | 7.50 |
| Ama2 (No. 40) | orthorhombic | 1.41 | 0.0243 | -21.011 | 6.90 |
| Ama2 (No. 40) | orthorhombic | 1.54 | 0.0255 | -1.252 | — |
| P21/m (No. 11) | monoclinic | 1.34 | 0.0340 | -1.244 | — |
| Pmc21 (No. 26) | orthorhombic | 1.52 | 0.0386 | -20.997 | 7.88 |
Applications
Where YWN3 is used.
Frequently Asked Questions
Common questions about YWN3, answered from cross-validated data.
What is YWN3?
YWN3 is a thermodynamically stable semiconducting ternary nitride containing yttrium and tungsten.
What is YWN3 used for?
What is the band gap of YWN3?
Is YWN3 a metal, semiconductor, or insulator?
Is YWN3 thermodynamically stable?
What is the crystal structure of YWN3?
What is the density of YWN3?
How many polymorphs of YWN3 are known?
What elements does YWN3 contain?
Where does the data for YWN3 come from?
How It Compares
As a unique ternary nitride, YWN3 stands as a distinct example of stable yttrium-tungsten-nitrogen chemistry, serving as a foundational reference point for future exploration of similar complex nitride semiconductor 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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