As4Fe4
As4Fe4 is a thermodynamically stable, metallic iron-arsenic compound studied within the context of skutterudite-related thermoelectric materials.
About As4Fe4
As4Fe4 is a metallic compound belonging to the skutterudite-related family of materials. Its position on the convex hull indicates high thermodynamic stability, making it a robust candidate for structural and electronic investigations within this class of materials.
Because it exhibits metallic character, this compound is primarily studied for its electronic transport properties. It serves as a foundational material for researchers looking to understand how iron-arsenic frameworks contribute to the broader performance of thermoelectric systems.
Key Properties
Cross-validated computational properties for As4Fe4, aggregated across 5 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 As4Fe4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -6.768 | 7.61 |
| Pnma (No. 62) | orthorhombic | — | — | — | 1.98 |
| Pnma (No. 62) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| P213 (No. 198) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
Applications
Where As4Fe4 is used.
Frequently Asked Questions
Common questions about As4Fe4, answered from cross-validated data.
What is As4Fe4?
As4Fe4 is a thermodynamically stable, metallic iron-arsenic compound studied within the context of skutterudite-related thermoelectric materials.
What is As4Fe4 used for?
What is the band gap of As4Fe4?
Is As4Fe4 a metal, semiconductor, or insulator?
Is As4Fe4 thermodynamically stable?
What is the crystal structure of As4Fe4?
What is the density of As4Fe4?
How many polymorphs of As4Fe4 are known?
What elements does As4Fe4 contain?
Where does the data for As4Fe4 come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the diverse group of skutterudite-related materials, As4Fe4 stands out for its specific iron-arsenic stoichiometry compared to the more common phosphide-based siblings like FeP2 or NiP2. While many members of this class are explored for their semiconducting potential, As4Fe4 is notable for its metallic nature, distinguishing it from the varied electronic profiles found in compounds like CoP2 or As2Ir.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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