Al2Se3
aluminum selenide · dialuminum triselenide
Aluminum selenide is a thermodynamically stable semiconducting compound composed of aluminum and selenium.
About aluminum selenide
Aluminum selenide is a semiconducting material characterized by its thermodynamic stability on the convex hull. Its structural versatility is highlighted by a significant number of reported configurations across major materials databases, reflecting its complex potential for solid-state chemistry.
As a binary chalcogenide, this compound serves as a critical subject for fundamental research into aluminum-based semiconductors. Its stable nature makes it a compelling candidate for exploring electronic and optical phenomena in materials science.
Key Properties
Cross-validated computational properties for aluminum selenide, aggregated across 6 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 Al2Se3. 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 Al2Se3, 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. |
|---|---|---|---|---|---|
| — | — | 2.62 | 0.0000 | -0.855 | — |
| Cc (No. 9) | monoclinic | 1.95 | 0.0000 | -0.926 | — |
| Cc (No. 9) | monoclinic | 1.80 | 0.0000 | -12.289 | 3.83 |
| — | — | — | 0.0087 | -0.847 | — |
| I41/amd (No. 141) | tetragonal | 1.12 | 0.0280 | -12.261 | 4.28 |
| — | — | 0.75 | 0.0695 | -0.786 | — |
| — | — | 0.00 | 0.0712 | -0.784 | — |
| — | — | 1.25 | 0.0744 | -0.781 | — |
| — | — | 0.86 | 0.0771 | -0.778 | — |
| R3 (No. 146) | trigonal | 0.96 | 0.0802 | -12.208 | 3.51 |
| — | — | 1.46 | 0.1620 | -0.693 | — |
| — | — | 0.61 | 0.1667 | -0.689 | — |
Applications
Where aluminum selenide is used.
Frequently Asked Questions
Common questions about aluminum selenide, answered from cross-validated data.
What is Al2Se3?
Aluminum selenide is a thermodynamically stable semiconducting compound composed of aluminum and selenium.
What is Al2Se3 used for?
What is the band gap of Al2Se3?
Is Al2Se3 a metal, semiconductor, or insulator?
Is Al2Se3 thermodynamically stable?
What is the crystal structure of Al2Se3?
How many polymorphs of Al2Se3 are known?
What elements does Al2Se3 contain?
Where does the data for Al2Se3 come from?
How It Compares
As a distinct binary semiconductor, aluminum selenide occupies a unique position in materials research, serving as a foundational reference point for studying the electronic behavior of aluminum-chalcogen systems where structural diversity is a defining feature.
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.
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
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