W2NCl8
W2NCl8 is a stable, semiconducting inorganic compound containing tungsten, nitrogen, and chlorine.
About W2NCl8
W2NCl8 is a distinct inorganic compound composed of tungsten, nitrogen, and chlorine. It is recognized for its thermodynamic stability, sitting securely on the convex hull, which suggests a robust structural arrangement that resists decomposition under standard conditions.
As a semiconducting material, this compound occupies a specialized niche in electronic materials research. Its electronic character makes it a subject of interest for fundamental studies into how transition metal nitrides and halides interact to influence charge transport and optical behavior.
Key Properties
Cross-validated computational properties for W2NCl8, 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 W2NCl8. 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 W2NCl8, 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. |
|---|---|---|---|---|---|
| — | — | 0.35 | 0.0000 | -1.111 | — |
| P-1 (No. 2) | triclinic | 0.16 | 0.0000 | -5.731 | 3.78 |
| P-1 (No. 2) | triclinic | 0.16 | 0.0000 | -0.950 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.52 |
| P-1 (No. 2) | triclinic | — | — | — | 3.57 |
| P-1 (No. 2) | triclinic | — | — | — | 3.65 |
Frequently Asked Questions
Common questions about W2NCl8, answered from cross-validated data.
What is W2NCl8?
W2NCl8 is a stable, semiconducting inorganic compound containing tungsten, nitrogen, and chlorine.
What is the band gap of W2NCl8?
Is W2NCl8 a metal, semiconductor, or insulator?
Is W2NCl8 thermodynamically stable?
What is the crystal structure of W2NCl8?
What is the density of W2NCl8?
How many polymorphs of W2NCl8 are known?
What elements does W2NCl8 contain?
Where does the data for W2NCl8 come from?
How It Compares
As a unique inorganic entity, W2NCl8 serves as a foundational reference point for exploring the complex chemistry of tungsten-nitrogen-chlorine systems. Without direct structural siblings in this specific class, it stands as a primary candidate for investigating how halogenation modifies the electronic properties of metal-nitrogen frameworks.
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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