AsLiSe2
AsLiSe2 is a stable, semiconducting ternary compound formed from arsenic, lithium, and selenium.
About AsLiSe2
AsLiSe2 is a ternary inorganic compound composed of arsenic, lithium, and selenium. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement within its chemical system.
This material exhibits semiconducting electronic character, making it a subject of interest for fundamental studies in solid-state physics. With multiple reported structural configurations, it serves as a versatile candidate for exploring complex coordination environments in chalcogenide materials.
Key Properties
Cross-validated computational properties for AsLiSe2, 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 AsLiSe2. 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 AsLiSe2, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 0.75 | 0.0000 | -12.074 | 4.42 |
| P21/m (No. 11) | monoclinic | 0.49 | 0.0150 | -12.059 | 4.57 |
| P4/mmm (No. 123) | tetragonal | 0.20 | 0.0924 | -11.982 | 4.95 |
| P1 (No. 1) | triclinic | — | — | — | 4.62 |
| No. 0 | unknown | — | — | — | 1.14 |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
| — | — | — | — | — | 4.62 |
Frequently Asked Questions
Common questions about AsLiSe2, answered from cross-validated data.
What is AsLiSe2?
AsLiSe2 is a stable, semiconducting ternary compound formed from arsenic, lithium, and selenium.
What is the band gap of AsLiSe2?
Is AsLiSe2 a metal, semiconductor, or insulator?
Is AsLiSe2 thermodynamically stable?
What is the crystal structure of AsLiSe2?
What is the density of AsLiSe2?
How many polymorphs of AsLiSe2 are known?
What elements does AsLiSe2 contain?
Where does the data for AsLiSe2 come from?
How It Compares
As a unique ternary phase, AsLiSe2 occupies a distinct position in materials research, serving as a primary reference point for understanding the interplay between alkali metals and pnictogen-chalcogenide frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- alexandria — Data from alexandria.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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