FeTeAs
FeTeAs is a stable, semiconducting skutterudite material primarily researched for its potential in thermoelectric energy harvesting.
About FeTeAs
FeTeAs is a semiconducting material classified within the skutterudite family. Its presence on the thermodynamic convex hull indicates high stability, making it a robust candidate for research into advanced solid-state energy conversion technologies. The compound is supported by a diverse set of reported structures across multiple databases, reflecting significant interest in its structural versatility. Its electronic character positions it as a compelling subject for studies aimed at optimizing thermoelectric performance through chemical tuning. This material is primarily investigated for its potential to contribute to efficient heat-to-electricity conversion processes.
Key Properties
Cross-validated computational properties for FeTeAs, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of FeTeAs. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for FeTeAs, 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. |
|---|---|---|---|---|---|
| — | — | 0.68 | 0.0000 | -0.259 | — |
| P21/c (No. 14) | monoclinic | 0.61 | 0.0000 | -0.252 | — |
| P21/c (No. 14) | monoclinic | 0.92 | 0.1075 | -5.680 | 8.00 |
| — | — | 0.00 | 0.1076 | -0.151 | — |
| — | — | 0.00 | 0.1087 | -0.150 | — |
| — | — | 0.00 | 0.1452 | -0.114 | — |
| — | — | 0.00 | 0.3177 | 0.059 | — |
| — | — | 0.00 | 0.3548 | 0.096 | — |
| — | — | 0.00 | 0.9896 | 0.731 | — |
| — | — | 0.00 | 1.0510 | 0.792 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.73 |
| P2/c (No. 13) | monoclinic | — | — | — | 3.45 |
Applications
Where FeTeAs is used.
Frequently Asked Questions
Common questions about FeTeAs, answered from cross-validated data.
What is FeTeAs?
FeTeAs is a stable, semiconducting skutterudite material primarily researched for its potential in thermoelectric energy harvesting.
What is FeTeAs used for?
What is the band gap of FeTeAs?
Is FeTeAs a metal, semiconductor, or insulator?
Is FeTeAs thermodynamically stable?
What is the crystal structure of FeTeAs?
How many polymorphs of FeTeAs are known?
What elements does FeTeAs contain?
Where does the data for FeTeAs come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the broader class of skutterudite and related phosphide-based systems, FeTeAs distinguishes itself through its unique combination of iron, tellurium, and arsenic. While siblings like FeP2 and CoP2 are frequently studied for their specific electronic properties, FeTeAs offers a different structural landscape that may provide distinct advantages in thermal transport management compared to simpler binary phosphides like NiP or FeP.
Related Compounds
Other Skutterudite Thermoelectrics in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze FeTeAs in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →