AlSeCl
AlSeCl is a stable, semiconducting ternary compound composed of aluminum, selenium, and chlorine.
About AlSeCl
AlSeCl is a distinct ternary compound that exists as a thermodynamically stable phase on the convex hull. Its electronic character as a semiconductor makes it an intriguing candidate for specialized materials science applications where specific charge transport properties are required.
With multiple reported structures across major databases, this material represents a well-documented entry in the landscape of inorganic chemistry. Its composition of aluminum, selenium, and chlorine allows for unique structural arrangements that distinguish it from simpler binary systems.
Key Properties
Cross-validated computational properties for AlSeCl, 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.
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 AlSeCl. 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 AlSeCl, 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. |
|---|---|---|---|---|---|
| — | — | 3.75 | 0.0000 | -1.299 | — |
| — | — | 3.71 | 0.0141 | -1.285 | — |
| P4mm (No. 99) | tetragonal | 0.00 | 0.9957 | -0.230 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 1.1815 | -0.045 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.29 |
| Cm (No. 8) | monoclinic | — | — | — | 3.55 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.17 |
Applications
Where AlSeCl is used.
Frequently Asked Questions
Common questions about AlSeCl, answered from cross-validated data.
What is AlSeCl?
AlSeCl is a stable, semiconducting ternary compound composed of aluminum, selenium, and chlorine.
What is AlSeCl used for?
What is the band gap of AlSeCl?
Is AlSeCl a metal, semiconductor, or insulator?
Is AlSeCl thermodynamically stable?
What is the crystal structure of AlSeCl?
How many polymorphs of AlSeCl are known?
What elements does AlSeCl contain?
Where does the data for AlSeCl come from?
How It Compares
As a unique ternary compound, AlSeCl occupies a specialized niche within inorganic materials. Unlike more common binary halides or chalcogenides, it integrates distinct anionic species to achieve a stable crystalline framework, serving as a foundational example for exploring complex multi-element semiconductor systems.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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