C4Cl28N16P12
This compound is a complex polyphosphazene derivative containing carbon, chlorine, nitrogen, and phosphorus. It is primarily utilized in specialized chemical research as a precursor for the synthesis of advanced polymers and flame-retardant materials.
CClNP
Overview
Key Properties
Cross-validated computational properties for C4Cl28N16P12, 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.
3.47 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.
0.025 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for C4Cl28N16P12, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.47 | 0.0248 | -5.599 | 1.96 |
| No. 0 | unknown | — | — | — | 0.52 |
| P21/c (No. 14) | — | — | — | — | — |
Uses
Applications
Where C4Cl28N16P12 is used.
Polymer synthesisFlame retardant developmentChemical research
Reference
Frequently Asked Questions
Common questions about C4Cl28N16P12, answered from cross-validated data.
What is C4Cl28N16P12?
This compound is a complex polyphosphazene derivative containing carbon, chlorine, nitrogen, and phosphorus. It is primarily utilized in specialized chemical research as a precursor for the synthesis of advanced polymers and flame-retardant materials.
What is C4Cl28N16P12 used for?
C4Cl28N16P12 is used in polymer synthesis, flame retardant development, and chemical research.
What is the band gap of C4Cl28N16P12?
C4Cl28N16P12 has a DFT-computed band gap of 3.47 eV across 3 reported structures.
Is C4Cl28N16P12 a metal, semiconductor, or insulator?
With a wide band gap up to 3.47 eV it is an insulator / wide-band-gap material.
Is C4Cl28N16P12 thermodynamically stable?
C4Cl28N16P12 has a lowest energy above hull of 0.025 eV/atom (near hull (likely stable)).
What is the crystal structure of C4Cl28N16P12?
The lowest-energy reported polymorph of C4Cl28N16P12 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of C4Cl28N16P12?
The computed density of the ground-state structure of C4Cl28N16P12 is 1.96 g/cm³.
How many polymorphs of C4Cl28N16P12 are known?
3 structures of C4Cl28N16P12 are reported across 3 databases, spanning 2 distinct space groups.
What elements does C4Cl28N16P12 contain?
C4Cl28N16P12 contains C, Cl, N, and P (4 elements).
Where does the data for C4Cl28N16P12 come from?
C4Cl28N16P12 data is cross-referenced from materials_project, cod, nomad.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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