LiAs
LiAs is a stable, semiconducting binary compound formed from lithium and arsenic.
About LiAs
LiAs is a binary compound composed of lithium and arsenic that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of these elements, making it a subject of interest for fundamental solid-state chemistry studies.
With extensive structural data available across multiple databases, this material serves as a key reference point for understanding lithium-pnictide interactions. Its stability and electronic profile suggest potential utility in advanced electronic applications where specific semiconductor characteristics are required.
Key Properties
Cross-validated computational properties for LiAs, 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 LiAs. 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 LiAs, 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. |
|---|---|---|---|---|---|
| — | — | 0.37 | 0.0000 | -0.493 | — |
| P21/c (No. 14) | monoclinic | 0.33 | 0.0000 | -9.135 | 3.78 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0000 | -0.533 | — |
| P21/c (No. 14) | monoclinic | 0.47 | 0.0062 | -0.527 | — |
| — | — | 0.00 | 0.0277 | -0.466 | — |
| — | — | 0.00 | 0.1053 | -0.388 | — |
| — | — | 0.00 | 0.1228 | -0.371 | — |
| — | — | 0.00 | 0.1259 | -0.368 | — |
| — | — | 0.00 | 0.1627 | -0.331 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.3450 | -0.188 | — |
| — | — | 0.00 | 0.5049 | 0.012 | — |
| — | — | 0.00 | 0.9393 | 0.446 | — |
Applications
Where LiAs is used.
Frequently Asked Questions
Common questions about LiAs, answered from cross-validated data.
What is LiAs?
LiAs is a stable, semiconducting binary compound formed from lithium and arsenic.
What is LiAs used for?
What is the band gap of LiAs?
Is LiAs a metal, semiconductor, or insulator?
Is LiAs thermodynamically stable?
What is the crystal structure of LiAs?
What is the density of LiAs?
How many polymorphs of LiAs are known?
What elements does LiAs contain?
Where does the data for LiAs come from?
How It Compares
As a unique binary phase, LiAs serves as a foundational example of lithium-based pnictide semiconductors, providing a stable benchmark for investigating the electronic properties of alkali metal-group 15 compounds.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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