Al3As
Al3As is a metallic and thermodynamically unstable aluminum-arsenic compound that belongs to the broader III-V material class.
About Al3As
Al3As is a metallic member of the III-V semiconductor family, a group typically known for their semiconducting properties. Unlike its more conventional counterparts, this specific stoichiometry exhibits metallic character and lacks a traditional band gap, placing it in a unique structural category.
Due to its position above the thermodynamic hull, Al3As is considered metastable or unstable under standard conditions. Its existence is primarily documented through extensive computational structural searches, which have identified numerous potential configurations for this aluminum-arsenic phase.
Key Properties
Cross-validated computational properties for Al3As, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Al3As. 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 Al3As, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.3508 | 0.107 | — |
| — | — | 0.00 | 0.3540 | 0.110 | — |
| — | — | 0.00 | 0.3553 | 0.111 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.3636 | -8.676 | 3.69 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.4017 | 0.110 | — |
| — | — | 0.00 | 0.4223 | 0.178 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.52 |
| P21/m (No. 11) | monoclinic | — | — | — | 2.70 |
| P1 (No. 1) | triclinic | — | — | — | 2.44 |
| P-1 (No. 2) | triclinic | — | — | — | 2.74 |
| P-1 (No. 2) | triclinic | — | — | — | 3.50 |
| Cm (No. 8) | monoclinic | — | — | — | 3.55 |
Applications
Where Al3As is used.
Frequently Asked Questions
Common questions about Al3As, answered from cross-validated data.
What is Al3As?
Al3As is a metallic and thermodynamically unstable aluminum-arsenic compound that belongs to the broader III-V material class.
What is Al3As used for?
What is the band gap of Al3As?
Is Al3As a metal, semiconductor, or insulator?
Is Al3As thermodynamically stable?
What is the crystal structure of Al3As?
What is the density of Al3As?
How many polymorphs of Al3As are known?
What elements does Al3As contain?
Where does the data for Al3As come from?
How It Compares
Within the iii-v semiconductors class.
While most III-V compounds like AlAs, AlN, and GaN are celebrated for their wide-gap semiconducting behavior and high stability, Al3As deviates significantly by displaying metallic electronic properties and reduced thermodynamic favorability.
Related Compounds
Other III-V Semiconductors 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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