Fe4P4Se4
Fe4P4Se4 is a metastable semiconducting skutterudite material used in research focused on thermoelectric energy conversion and electronic transport properties.
About Fe4P4Se4
Fe4P4Se4 is a semiconducting member of the skutterudite family, a class of materials widely recognized for their complex crystal structures and potential in thermal energy conversion. As a metastable phase, it represents a specialized configuration within the iron-phosphorus-selenium system, offering distinct electronic characteristics that differentiate it from more common metallic or highly stable compounds.
This compound is of significant interest to researchers investigating the optimization of thermoelectric performance through structural tuning. Its semiconducting nature makes it a candidate for studying charge transport mechanisms in skutterudite frameworks, contributing to the broader understanding of how composition influences the efficiency of solid-state energy devices.
Key Properties
Cross-validated computational properties for Fe4P4Se4, 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 Fe4P4Se4, 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 | 0.19 | 0.0742 | -6.322 | 6.27 |
| — | — | — | — | — | 6.05 |
| — | — | — | — | — | 6.05 |
| — | — | — | — | — | 4.13 |
| P21/c (No. 14) | — | — | — | — | — |
| — | — | — | — | — | 5.57 |
Applications
Where Fe4P4Se4 is used.
Frequently Asked Questions
Common questions about Fe4P4Se4, answered from cross-validated data.
What is Fe4P4Se4?
Fe4P4Se4 is a metastable semiconducting skutterudite material used in research focused on thermoelectric energy conversion and electronic transport properties.
What is Fe4P4Se4 used for?
What is the band gap of Fe4P4Se4?
Is Fe4P4Se4 a metal, semiconductor, or insulator?
Is Fe4P4Se4 thermodynamically stable?
What is the crystal structure of Fe4P4Se4?
What is the density of Fe4P4Se4?
How many polymorphs of Fe4P4Se4 are known?
What elements does Fe4P4Se4 contain?
Where does the data for Fe4P4Se4 come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the diverse skutterudite and pnictide class, Fe4P4Se4 occupies a distinct niche compared to more frequently studied binary phases like FeP or FeP2. While compounds such as FeP2 are often examined for their electrochemical stability and simpler stoichiometry, Fe4P4Se4 provides a more complex structural landscape that allows for nuanced electronic behavior, setting it apart from the more conventional phosphide members of the group.
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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