Al3As3
Al3As3 has a DFT band gap of 1.19–1.69 eV across 20 reported structures in 9 space groups. Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Al3As3, aggregated across 4 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.
1.19–1.69 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.
20
4 databases, 9 space groups
Reference
Frequently Asked Questions
Common questions about Al3As3, answered from cross-validated data.
What is the band gap of Al3As3?
Al3As3 has a DFT-computed band gap of 1.19–1.69 eV across 20 reported structures.
More questions
Is Al3As3 a metal, semiconductor, or insulator?
With a band gap up to 1.69 eV it is a semiconductor.
Is Al3As3 thermodynamically stable?
Yes — Al3As3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of Al3As3 are known?
20 structures of Al3As3 are reported across 4 databases, spanning 9 distinct space groups.
What elements does Al3As3 contain?
Al3As3 contains Al and As (2 elements).
Where does the data for Al3As3 come from?
Al3As3 data is cross-referenced from latticegraph.
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Related Compounds
Other III-V Semiconductors in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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