Li3As
Li3As is a stable semiconducting compound composed of lithium and arsenic.
About Li3As
Li3As is a lithium arsenide compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration within the lithium-arsenic chemical space.
With numerous reported structures across multiple databases, this material is a subject of significant interest for researchers investigating lithium-based semiconductors. Its stability and distinct electronic profile make it a noteworthy candidate for fundamental studies in solid-state chemistry.
Key Properties
Cross-validated computational properties for Li3As, 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 Li3As. 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 Li3As, 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. |
|---|---|---|---|---|---|
| — | — | 0.95 | 0.0000 | -0.720 | — |
| P63/mmc (No. 194) | hexagonal | 0.76 | 0.0000 | -0.780 | — |
| P63/mmc (No. 194) | hexagonal | 0.76 | 0.0000 | -0.780 | — |
| P63/mmc (No. 194) | hexagonal | 0.76 | 0.0000 | -0.780 | — |
| P63/mmc (No. 194) | hexagonal | 0.64 | 0.0000 | -6.308 | 2.51 |
| P63/mmc (No. 194) | hexagonal | 0.76 | 0.0002 | -0.780 | — |
| — | — | 1.40 | 0.0220 | -0.698 | — |
| — | — | 1.41 | 0.0227 | -0.697 | — |
| P-3c1 (No. 165) | trigonal | 0.37 | 0.0435 | -6.265 | 2.62 |
| — | — | 0.57 | 0.0484 | -0.672 | — |
| — | — | 0.00 | 0.1389 | -0.581 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.2209 | -0.559 | — |
Applications
Where Li3As is used.
Frequently Asked Questions
Common questions about Li3As, answered from cross-validated data.
What is Li3As?
Li3As is a stable semiconducting compound composed of lithium and arsenic.
What is Li3As used for?
What is the band gap of Li3As?
Is Li3As a metal, semiconductor, or insulator?
Is Li3As thermodynamically stable?
What is the crystal structure of Li3As?
How many polymorphs of Li3As are known?
What elements does Li3As contain?
Where does the data for Li3As come from?
How It Compares
As a standalone representative of its chemical class in this context, Li3As serves as a primary reference point for understanding the structural and electronic behavior of lithium-rich pnictides.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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