Cl9N7P6
This compound is a cyclic phosphazene derivative containing phosphorus, nitrogen, and chlorine atoms. It serves as a reactive intermediate in the synthesis of specialized polymers and flame-retardant materials.
ClNP
Overview
Key Properties
Cross-validated computational properties for Cl9N7P6, 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.
3.94 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.
0.002 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Cl9N7P6, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 3.94 | 0.0017 | -5.771 | 1.98 |
| — | — | — | — | — | — |
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Uses
Applications
Where Cl9N7P6 is used.
Polymer synthesisFlame retardant additivesChemical research
Reference
Frequently Asked Questions
Common questions about Cl9N7P6, answered from cross-validated data.
What is Cl9N7P6?
This compound is a cyclic phosphazene derivative containing phosphorus, nitrogen, and chlorine atoms. It serves as a reactive intermediate in the synthesis of specialized polymers and flame-retardant materials.
More questions
What is Cl9N7P6 used for?
Cl9N7P6 is used in polymer synthesis, flame retardant additives, and chemical research.
What is the band gap of Cl9N7P6?
Cl9N7P6 has a DFT-computed band gap of 3.94 eV across 3 reported structures.
Is Cl9N7P6 a metal, semiconductor, or insulator?
With a wide band gap up to 3.94 eV it is an insulator / wide-band-gap material.
Is Cl9N7P6 thermodynamically stable?
Cl9N7P6 has a lowest energy above hull of 0.002 eV/atom (near hull (likely stable)).
What is the crystal structure of Cl9N7P6?
The lowest-energy reported polymorph of Cl9N7P6 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of Cl9N7P6?
The computed density of the ground-state structure of Cl9N7P6 is 1.98 g/cm³.
How many polymorphs of Cl9N7P6 are known?
3 structures of Cl9N7P6 are reported across 3 databases, spanning 1 distinct space group.
What elements does Cl9N7P6 contain?
Cl9N7P6 contains Cl, N, and P (3 elements).
Where does the data for Cl9N7P6 come from?
Cl9N7P6 data is cross-referenced from materials_project, nomad, alexandria.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- alexandria — Data from alexandria.
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