As4Fe2
As4Fe2 is a stable, semiconducting skutterudite material used in thermoelectric research.
About As4Fe2
As4Fe2 is a thermodynamically stable member of the skutterudite class, characterized by its semiconducting electronic structure. Its robust stability on the convex hull makes it a significant subject of study within the broader family of pnictide-based materials.
This compound is primarily investigated for its potential in thermoelectric applications, where its structural integrity and electronic properties are leveraged to manage heat and electricity. It remains a focal point for researchers aiming to optimize performance in energy conversion systems.
Key Properties
Cross-validated computational properties for As4Fe2, 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 As4Fe2, 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. |
|---|---|---|---|---|---|
| Pnnm (No. 58) | orthorhombic | 0.28 | 0.0000 | -6.194 | 7.60 |
| I4/mcm (No. 140) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| Pnnm (No. 58) | — | — | — | — | — |
| Pnnm (No. 58) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| Pnnm (No. 58) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| I41/amd (No. 141) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| Fd-3m (No. 227) | — | — | — | — | — |
| P6/mmm (No. 191) | — | — | — | — | — |
Applications
Where As4Fe2 is used.
Frequently Asked Questions
Common questions about As4Fe2, answered from cross-validated data.
What is As4Fe2?
As4Fe2 is a stable, semiconducting skutterudite material used in thermoelectric research.
What is As4Fe2 used for?
What is the band gap of As4Fe2?
Is As4Fe2 a metal, semiconductor, or insulator?
Is As4Fe2 thermodynamically stable?
What is the crystal structure of As4Fe2?
What is the density of As4Fe2?
How many polymorphs of As4Fe2 are known?
What elements does As4Fe2 contain?
Where does the data for As4Fe2 come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the skutterudite and related pnictide family, As4Fe2 stands out for its thermodynamic stability compared to more volatile or metastable counterparts like FeP2 or NiP2. While many members of this class are explored for their diverse electronic behaviors, As4Fe2 is specifically recognized for its reliable semiconducting nature, positioning it as a consistent baseline for comparative studies against other transition metal pnictides such as FeP.
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).
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