Al3As3
Al3As3 has a DFT band gap of 1.19–1.69 eV across 20 reported structures in 9 space groups; its lowest-energy polymorph is cubic (F-43m (No. 216)). 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
Crystallography
Reported Structures
Lowest-energy structures reported for Al3As3, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 1.50 | 0.0000 | -11.347 | 3.70 |
| P63mc (No. 186) | hexagonal | 1.69 | 0.0074 | -11.339 | 3.71 |
| Pa-3 (No. 205) | cubic | 1.19 | 0.1498 | -11.197 | 3.91 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2483 | -11.099 | 4.55 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.2764 | -11.070 | 4.55 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.6253 | -10.722 | 4.26 |
| P6/mmm (No. 191) | — | — | — | — | — |
| P6/mmm (No. 191) | — | — | — | — | — |
| P6/mmm (No. 191) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.95 |
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).
What is the crystal structure of Al3As3?
The lowest-energy reported polymorph of Al3As3 is cubic symmetry, space group F-43m (No. 216).
What is the density of Al3As3?
The computed density of the ground-state structure of Al3As3 is 3.70 g/cm³.
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 materials_project, nomad, aflow, cod.
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Related Compounds
Other III-V Semiconductors in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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