Cl16Fe4K4
This inorganic compound is a complex salt containing iron, potassium, and chlorine. It is primarily utilized in specialized chemical research and as a precursor in the synthesis of various iron-based coordination complexes.
ClFeK
Overview
Key Properties
Cross-validated computational properties for Cl16Fe4K4, 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Cl16Fe4K4, 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 (No. 4) | monoclinic | 0.16 | 0.0000 | -4.465 | 2.23 |
| P21 (No. 4) | — | — | — | — | — |
| P21 (No. 4) | monoclinic | — | — | — | 1.12 |
| P21 (No. 4) | — | — | — | — | — |
Uses
Applications
Where Cl16Fe4K4 is used.
Chemical synthesisMaterials science researchCatalysis studies
Reference
Frequently Asked Questions
Common questions about Cl16Fe4K4, answered from cross-validated data.
What is Cl16Fe4K4?
This inorganic compound is a complex salt containing iron, potassium, and chlorine. It is primarily utilized in specialized chemical research and as a precursor in the synthesis of various iron-based coordination complexes.
More questions
What is Cl16Fe4K4 used for?
Cl16Fe4K4 is used in chemical synthesis, materials science research, and catalysis studies.
What is the band gap of Cl16Fe4K4?
Cl16Fe4K4 has a DFT-computed band gap of 0.16 eV across 4 reported structures.
Is Cl16Fe4K4 a metal, semiconductor, or insulator?
With a band gap up to 0.16 eV it is a semiconductor.
Is Cl16Fe4K4 thermodynamically stable?
Yes — Cl16Fe4K4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Cl16Fe4K4?
The lowest-energy reported polymorph of Cl16Fe4K4 is monoclinic symmetry, space group P21 (No. 4).
What is the density of Cl16Fe4K4?
The computed density of the ground-state structure of Cl16Fe4K4 is 2.23 g/cm³.
How many polymorphs of Cl16Fe4K4 are known?
4 structures of Cl16Fe4K4 are reported across 3 databases, spanning 1 distinct space group.
What elements does Cl16Fe4K4 contain?
Cl16Fe4K4 contains Cl, Fe, and K (3 elements).
Where does the data for Cl16Fe4K4 come from?
Cl16Fe4K4 data is cross-referenced from materials_project, aflow, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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