LiAgO
LiAgO is a stable, semiconducting lithium silver oxide used in materials research.
About LiAgO
LiAgO is a thermodynamically stable member of the lithium oxide family, characterized by its semiconducting electronic nature. As a compound residing on the convex hull, it represents a robust phase within the chemical space of lithium-silver-oxygen systems.
This material is of interest for its structural versatility, supported by a significant number of reported configurations across major materials databases. Its unique electronic profile makes it a subject of ongoing investigation for potential applications in advanced electrochemical systems.
Key Properties
Cross-validated computational properties for LiAgO, 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 LiAgO. 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 LiAgO, 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. |
|---|---|---|---|---|---|
| — | — | 1.43 | 0.0000 | -1.171 | — |
| I4/mmm (No. 139) | tetragonal | 1.31 | 0.0000 | -1.170 | — |
| I4/mmm (No. 139) | tetragonal | 1.09 | 0.0000 | -4.488 | 5.52 |
| — | — | 1.22 | 0.0001 | -1.171 | — |
| Cmcm (No. 63) | orthorhombic | 1.13 | 0.1170 | -1.053 | — |
| — | — | 0.00 | 0.2459 | -0.925 | — |
| — | — | 0.95 | 0.2514 | -0.919 | — |
| — | — | 0.38 | 0.2628 | -0.908 | — |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.3060 | -0.864 | — |
| — | — | 0.00 | 0.3503 | -0.821 | — |
| — | — | 0.00 | 0.3621 | -0.809 | — |
| — | — | 0.00 | 0.5514 | -0.619 | — |
Applications
Where LiAgO is used.
Frequently Asked Questions
Common questions about LiAgO, answered from cross-validated data.
What is LiAgO?
LiAgO is a stable, semiconducting lithium silver oxide used in materials research.
What is LiAgO used for?
What is the band gap of LiAgO?
Is LiAgO a metal, semiconductor, or insulator?
Is LiAgO thermodynamically stable?
What is the crystal structure of LiAgO?
How many polymorphs of LiAgO are known?
What elements does LiAgO contain?
Where does the data for LiAgO come from?
How It Compares
Within the lithium oxides class.
Unlike the widely utilized cathode materials such as LiCoO2 or LiMn2O4, which are central to modern battery technology, LiAgO occupies a more specialized niche within the lithium oxide class. While compounds like Li2O serve as fundamental building blocks or precursors, LiAgO provides a distinct electronic and structural alternative, offering a different pathway for materials design compared to transition-metal-rich siblings like LiNiO2.
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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