Fe2P2Si2
Fe2P2Si2 is a thermodynamically stable semiconducting material within the skutterudite class, primarily studied for its potential in thermoelectric applications.
About Fe2P2Si2
Fe2P2Si2 is a semiconducting member of the skutterudite family, characterized by its robust thermodynamic stability on the convex hull. Its structural integrity and electronic nature make it a compelling subject for researchers investigating efficient energy conversion materials.
As a highly studied compound with numerous reported structures, it serves as a critical node in the development of next-generation thermoelectric systems. Its ability to maintain stability while exhibiting semiconducting behavior positions it as a valuable candidate for applications requiring reliable thermal-to-electric energy harvesting.
Key Properties
Cross-validated computational properties for Fe2P2Si2, 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 Fe2P2Si2, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 1.02 | 0.0000 | -6.041 | 4.01 |
| P4/nmm (No. 129) | — | — | — | — | — |
| — | — | — | — | — | 5.20 |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
Applications
Where Fe2P2Si2 is used.
Frequently Asked Questions
Common questions about Fe2P2Si2, answered from cross-validated data.
What is Fe2P2Si2?
Fe2P2Si2 is a thermodynamically stable semiconducting material within the skutterudite class, primarily studied for its potential in thermoelectric applications.
What is Fe2P2Si2 used for?
What is the band gap of Fe2P2Si2?
Is Fe2P2Si2 a metal, semiconductor, or insulator?
Is Fe2P2Si2 thermodynamically stable?
What is the crystal structure of Fe2P2Si2?
What is the density of Fe2P2Si2?
How many polymorphs of Fe2P2Si2 are known?
What elements does Fe2P2Si2 contain?
Where does the data for Fe2P2Si2 come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the diverse group of skutterudite-related phosphides and pnictides like FeP2, CoP2, and NiP2, Fe2P2Si2 stands out due to its specific elemental composition involving silicon. While many siblings in this class are known for their metallic or narrow-gap semiconducting traits, the inclusion of silicon in Fe2P2Si2 influences its electronic landscape, distinguishing it from simpler binary phosphides such as FeP or NiP.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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