AlLiSe2
AlLiSe2 is a stable, wide-gap insulating ternary compound composed of aluminum, lithium, and selenium.
About AlLiSe2
AlLiSe2 is a ternary chalcogenide that exists as a thermodynamically stable phase on the convex hull. Its electronic character is defined by a wide-gap insulating nature, making it an interesting subject for fundamental studies in solid-state chemistry and electronic structure design. The compound has been documented with multiple distinct structural configurations across major databases, reflecting its versatility in atomic arrangement. Because of its stability and insulating properties, it serves as a foundational material for researchers investigating complex lithium-containing systems. Its role in the broader landscape of inorganic materials is centered on its potential for specialized optical or dielectric applications where wide-gap insulators are required.
Key Properties
Cross-validated computational properties for AlLiSe2, 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.
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 AlLiSe2. 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 AlLiSe2, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 3.02 | 0.0000 | -10.712 | 3.43 |
| I-42d (No. 122) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.87 |
| — | — | — | — | — | 4.27 |
| — | — | — | — | — | 3.03 |
Applications
Where AlLiSe2 is used.
Frequently Asked Questions
Common questions about AlLiSe2, answered from cross-validated data.
What is AlLiSe2?
AlLiSe2 is a stable, wide-gap insulating ternary compound composed of aluminum, lithium, and selenium.
What is AlLiSe2 used for?
What is the band gap of AlLiSe2?
Is AlLiSe2 a metal, semiconductor, or insulator?
Is AlLiSe2 thermodynamically stable?
What is the crystal structure of AlLiSe2?
What is the density of AlLiSe2?
How many polymorphs of AlLiSe2 are known?
What elements does AlLiSe2 contain?
Where does the data for AlLiSe2 come from?
How It Compares
As a member of the ternary lithium-aluminum-chalcogenide family, AlLiSe2 represents a stable stoichiometric arrangement that provides a baseline for understanding how lithium and aluminum interact within a selenide framework. Unlike more volatile or metastable phases, its position on the convex hull ensures structural integrity, allowing it to serve as a reliable reference point for future computational and experimental exploration of similar ternary compounds.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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