Cl32Fe4P4
Cl32Fe4P4 is a thermodynamically stable, semiconducting skutterudite material composed of iron, phosphorus, and chlorine.
About Cl32Fe4P4
Cl32Fe4P4 is a semiconducting member of the skutterudite thermoelectric family. Its position on the convex hull indicates high thermodynamic stability, making it a robust candidate for advanced material research in energy conversion technologies.
As a complex phosphide-chloride framework, this compound leverages the unique cage-like structure characteristic of skutterudites. Its electronic properties are tailored for efficient charge transport, positioning it as a specialized material for exploring thermal management and solid-state cooling solutions.
Key Properties
Cross-validated computational properties for Cl32Fe4P4, 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.
Reported Structures
Lowest-energy structures reported for Cl32Fe4P4, 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. |
|---|---|---|---|---|---|
| Pbcm (No. 57) | orthorhombic | 1.48 | 0.0000 | -4.071 | 2.08 |
| — | — | — | — | — | 2.04 |
| — | — | — | — | — | 2.04 |
| Pbcm (No. 57) | — | — | — | — | — |
Applications
Where Cl32Fe4P4 is used.
Frequently Asked Questions
Common questions about Cl32Fe4P4, answered from cross-validated data.
What is Cl32Fe4P4?
Cl32Fe4P4 is a thermodynamically stable, semiconducting skutterudite material composed of iron, phosphorus, and chlorine.
What is Cl32Fe4P4 used for?
What is the band gap of Cl32Fe4P4?
Is Cl32Fe4P4 a metal, semiconductor, or insulator?
Is Cl32Fe4P4 thermodynamically stable?
What is the crystal structure of Cl32Fe4P4?
What is the density of Cl32Fe4P4?
How many polymorphs of Cl32Fe4P4 are known?
What elements does Cl32Fe4P4 contain?
Where does the data for Cl32Fe4P4 come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the diverse group of skutterudite and phosphide-based materials, Cl32Fe4P4 distinguishes itself through its unique halide integration compared to more conventional binary systems like FeP or NiP2. While siblings such as CoP2 and FeP2 are frequently studied for their standard metallic or semiconducting behaviors, this compound offers a distinct structural complexity that expands the chemical design space for thermoelectric optimization.
Related Compounds
Other Skutterudite Thermoelectrics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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