Li3AsO4
lithium arsenate
Li3AsO4 is a stable, insulating lithium arsenate compound used primarily as a reference material in solid-state materials science research.
About lithium arsenate
Li3AsO4 is a thermodynamically stable lithium oxide that functions as a wide-gap insulator. Its structural integrity is well-documented, with numerous reported configurations across major materials databases, highlighting its role as a significant subject in solid-state chemistry research.
As a member of the broader lithium oxide family, this compound serves as an important model for understanding ionic coordination and lattice stability. Its insulating character and stable nature make it a fundamental point of reference for researchers investigating the complex phase behaviors of lithium-based oxoanions.
Key Properties
Cross-validated computational properties for lithium arsenate, 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 Li3AsO4. 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 Li3AsO4, 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. |
|---|---|---|---|---|---|
| — | — | 4.45 | 0.0000 | -2.134 | — |
| Pmn21 (No. 31) | orthorhombic | 4.38 | 0.0000 | -2.067 | — |
| Pmn21 (No. 31) | orthorhombic | 4.13 | 0.0000 | -6.043 | 3.21 |
| Pnma (No. 62) | orthorhombic | 5.17 | 0.0058 | -6.037 | 3.13 |
| — | — | 4.43 | 0.0067 | -2.127 | — |
| — | — | 4.05 | 0.1152 | -2.019 | — |
| — | — | 3.78 | 0.1192 | -2.015 | — |
| — | — | 4.35 | 0.1232 | -2.011 | — |
| — | — | 4.10 | 0.1446 | -1.990 | — |
| — | — | 3.50 | 0.1838 | -1.950 | — |
| — | — | 2.39 | 0.2704 | -1.864 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.95 |
Applications
Where lithium arsenate is used.
Frequently Asked Questions
Common questions about lithium arsenate, answered from cross-validated data.
What is Li3AsO4?
Li3AsO4 is a stable, insulating lithium arsenate compound used primarily as a reference material in solid-state materials science research.
What is Li3AsO4 used for?
What is the band gap of Li3AsO4?
Is Li3AsO4 a metal, semiconductor, or insulator?
Is Li3AsO4 thermodynamically stable?
What is the crystal structure of Li3AsO4?
How many polymorphs of Li3AsO4 are known?
What elements does Li3AsO4 contain?
Where does the data for Li3AsO4 come from?
How It Compares
Within the lithium oxides class.
Unlike the electrochemically active lithium transition metal oxides such as LiCoO2, LiNiO2, and LiMn2O4, which are widely utilized for their redox properties in battery cathodes, Li3AsO4 is characterized by its insulating electronic state. While it shares the lithium-rich oxide classification with materials like Li2O and Li4SiO4, it stands apart due to the presence of the arsenate group, which dictates a distinct structural framework compared to the simpler binary or silicate-based lithium oxides.
Related Compounds
Other Lithium Oxides in the database.
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.
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