LiAsO3
LiAsO3 is a thermodynamically stable, insulating lithium arsenate compound known for its diverse structural configurations.
About LiAsO3
LiAsO3 is a thermodynamically stable member of the lithium oxide class, characterized by its insulating electronic nature and wide band gap. Its presence on the convex hull signifies high structural integrity, making it a reliable subject for fundamental research into lithium-based inorganic frameworks.
With multiple reported structural variations across major databases, this compound demonstrates significant polymorphism. This structural richness allows researchers to investigate how lithium and arsenic coordination environments influence the overall stability and physical properties of the oxide lattice.
Key Properties
Cross-validated computational properties for LiAsO3, 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 LiAsO3. 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 LiAsO3, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 3.56 | 0.0000 | -1.681 | — |
| R-3 (No. 148) | trigonal | 3.39 | 0.0000 | -6.269 | 4.57 |
| — | — | 3.94 | 0.0046 | -1.820 | — |
| C2/c (No. 15) | monoclinic | 2.94 | 0.0358 | -6.233 | 3.76 |
| — | — | 3.21 | 0.0424 | -1.782 | — |
| — | — | 2.71 | 0.0496 | -1.775 | — |
| C2/c (No. 15) | monoclinic | 3.08 | 0.0516 | -1.629 | — |
| — | — | 1.95 | 0.1564 | -1.668 | — |
| — | — | 1.98 | 0.1641 | -1.660 | — |
| — | — | 2.06 | 0.1745 | -1.650 | — |
| — | — | 0.00 | 0.2729 | -1.551 | — |
| — | — | 0.81 | 0.2810 | -1.543 | — |
Applications
Where LiAsO3 is used.
Frequently Asked Questions
Common questions about LiAsO3, answered from cross-validated data.
What is LiAsO3?
LiAsO3 is a thermodynamically stable, insulating lithium arsenate compound known for its diverse structural configurations.
What is LiAsO3 used for?
What is the band gap of LiAsO3?
Is LiAsO3 a metal, semiconductor, or insulator?
Is LiAsO3 thermodynamically stable?
What is the crystal structure of LiAsO3?
How many polymorphs of LiAsO3 are known?
What elements does LiAsO3 contain?
Where does the data for LiAsO3 come from?
How It Compares
Within the lithium oxides class.
Unlike the transition-metal-heavy members of the lithium oxide class such as LiNiO2, LiMn2O4, and LiCoO2, which are primarily utilized for their electrochemical activity in battery cathodes, LiAsO3 functions as a stable insulating oxide. While compounds like Li2O serve as fundamental binary building blocks, LiAsO3 represents a more complex ternary arrangement that prioritizes structural stability over the redox-active behavior found in its manganese or cobalt-based siblings.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- 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)
- 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)
- 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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