WN2
WN2 is a metastable semiconducting tungsten nitride compound known for its structural diversity and potential utility in advanced materials science.
About WN2
WN2 is a metastable tungsten nitride compound that exhibits semiconducting electronic behavior. Its structural complexity is highlighted by the extensive number of reported configurations found across major materials databases, reflecting significant interest in its phase space.
As a transition metal nitride, it is investigated for its potential in specialized electronic and mechanical applications. The material's metastable nature makes it a subject of ongoing research for synthesis techniques that can stabilize its specific crystalline forms for industrial use.
Key Properties
Cross-validated computational properties for WN2, 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 WN2. 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 WN2, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 0.66 | 0.0631 | -23.610 | 4.45 |
| P-6m2 (No. 187) | hexagonal | 1.76 | 0.0673 | -0.588 | — |
| — | — | 0.00 | 0.0812 | -0.214 | — |
| P6422 (No. 181) | hexagonal | 0.82 | 0.0861 | -23.587 | 5.47 |
| I-42d (No. 122) | tetragonal | 0.87 | 0.0907 | -23.582 | 4.82 |
| Pna21 (No. 33) | orthorhombic | 0.84 | 0.0914 | -23.582 | 4.89 |
| P63/mmc (No. 194) | hexagonal | 1.22 | 0.0929 | -23.580 | 12.26 |
| P-6m2 (No. 187) | hexagonal | 1.07 | 0.0942 | -23.579 | 12.24 |
| P3121 (No. 152) | trigonal | 1.00 | 0.1025 | -23.570 | 5.76 |
| C2/m (No. 12) | monoclinic | 0.50 | 0.1241 | -23.549 | 8.89 |
| P42/n (No. 86) | tetragonal | 0.70 | 0.1470 | -23.526 | 9.75 |
| Pbca (No. 61) | orthorhombic | 0.14 | 0.1492 | -23.524 | 9.75 |
Applications
Where WN2 is used.
Frequently Asked Questions
Common questions about WN2, answered from cross-validated data.
What is WN2?
WN2 is a metastable semiconducting tungsten nitride compound known for its structural diversity and potential utility in advanced materials science.
What is WN2 used for?
What is the band gap of WN2?
Is WN2 a metal, semiconductor, or insulator?
Is WN2 thermodynamically stable?
What is the crystal structure of WN2?
What is the density of WN2?
How many polymorphs of WN2 are known?
What elements does WN2 contain?
Where does the data for WN2 come from?
How It Compares
As an unclassified material within the broader family of transition metal nitrides, WN2 serves as a distinct case study for how nitrogen-rich tungsten phases can exhibit semiconducting character. Unlike more common, highly stable refractory nitrides, this compound represents a more complex, metastable phase that challenges standard synthesis approaches.
Data sources & attribution
- 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)
- 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)
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