W2NCl8
This compound is a metal nitride chloride complex containing tungsten. It is primarily utilized as a precursor in synthetic inorganic chemistry for the preparation of specialized tungsten-based materials and catalysts.
ClNW
Overview
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.
0.16 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.16 | 0.0000 | -15.582 | 3.78 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 3.52 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.65 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.57 |
Uses
Applications
Where W2NCl8 is used.
Chemical synthesisCatalyst precursor developmentMaterials science research
Reference
Frequently Asked Questions
Common questions about W2NCl8, answered from cross-validated data.
What is W2NCl8?
This compound is a metal nitride chloride complex containing tungsten. It is primarily utilized as a precursor in synthetic inorganic chemistry for the preparation of specialized tungsten-based materials and catalysts.
More questions
What is W2NCl8 used for?
W2NCl8 is used in chemical synthesis, catalyst precursor development, and materials science research.
What is the band gap of W2NCl8?
W2NCl8 has a DFT-computed band gap of 0.16 eV across 5 reported structures.
Is W2NCl8 a metal, semiconductor, or insulator?
With a band gap up to 0.16 eV it is a semiconductor.
Is W2NCl8 thermodynamically stable?
Yes — W2NCl8 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of W2NCl8?
The lowest-energy reported polymorph of W2NCl8 is triclinic symmetry, space group P-1 (No. 2).
What is the density of W2NCl8?
The computed density of the ground-state structure of W2NCl8 is 3.78 g/cm³.
How many polymorphs of W2NCl8 are known?
5 structures of W2NCl8 are reported across 3 databases, spanning 1 distinct space group.
What elements does W2NCl8 contain?
W2NCl8 contains Cl, N, and W (3 elements).
Where does the data for W2NCl8 come from?
W2NCl8 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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