As6Fe3
As6Fe3 has a DFT band gap of 0.28 eV across 3 reported structures in 2 space groups. Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for As6Fe3, 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.
0.28 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 2 space groups
Reference
Frequently Asked Questions
Common questions about As6Fe3, answered from cross-validated data.
What is the band gap of As6Fe3?
As6Fe3 has a DFT-computed band gap of 0.28 eV across 3 reported structures.
More questions
Is As6Fe3 a metal, semiconductor, or insulator?
With a band gap up to 0.28 eV it is a semiconductor.
Is As6Fe3 thermodynamically stable?
Yes — As6Fe3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of As6Fe3 are known?
3 structures of As6Fe3 are reported across 3 databases, spanning 2 distinct space groups.
What elements does As6Fe3 contain?
As6Fe3 contains As and Fe (2 elements).
Where does the data for As6Fe3 come from?
As6Fe3 data is cross-referenced from latticegraph.
Explore
Related Compounds
Other Skutterudite Thermoelectrics in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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