AlICl2
AlICl2 is a stable, semiconducting inorganic compound composed of aluminum, iodine, and chlorine.
About AlICl2
AlICl2 is a distinct inorganic compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration of aluminum, iodine, and chlorine atoms that maintains structural integrity under standard conditions. The compound is notable for its structural diversity, with multiple reported configurations across major materials databases. This versatility makes it an intriguing subject for researchers investigating the interplay between halide chemistry and semiconductor physics.
Key Properties
Cross-validated computational properties for AlICl2, 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.
Reported Structures
Lowest-energy structures reported for AlICl2, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 1.73 | 0.0000 | -3.022 | 2.67 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.60 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.43 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.31 |
| P4mm (No. 99) | — | — | — | — | — |
Applications
Where AlICl2 is used.
Frequently Asked Questions
Common questions about AlICl2, answered from cross-validated data.
What is AlICl2?
AlICl2 is a stable, semiconducting inorganic compound composed of aluminum, iodine, and chlorine.
What is AlICl2 used for?
What is the band gap of AlICl2?
Is AlICl2 a metal, semiconductor, or insulator?
Is AlICl2 thermodynamically stable?
What is the crystal structure of AlICl2?
What is the density of AlICl2?
How many polymorphs of AlICl2 are known?
What elements does AlICl2 contain?
Where does the data for AlICl2 come from?
How It Compares
As a unique halide-based semiconductor, AlICl2 serves as a foundational example of complex aluminum-based ternary systems. Without direct structural analogs in this specific class, it stands as a primary reference point for understanding how the integration of different halogen species into an aluminum framework influences electronic behavior and thermodynamic stability.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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