AgAsO3
AgAsO3 is a thermodynamically stable semiconducting compound containing silver, arsenic, and oxygen.
About AgAsO3
AgAsO3 is a ternary inorganic compound composed of silver, arsenic, and oxygen. As a thermodynamically stable material situated on the convex hull, it represents a robust structural arrangement that has garnered significant interest in crystallographic studies, with multiple reported structures across research databases. Its semiconducting electronic character positions it as a subject of interest for specialized electronic and optoelectronic investigations. The material's stability suggests potential for synthesis and integration into advanced material frameworks where reliable phase behavior is essential. Its unique combination of elements allows for diverse coordination environments, making it a valuable candidate for exploring structure-property relationships in complex oxides.
Key Properties
Cross-validated computational properties for AgAsO3, aggregated across 5 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 AgAsO3. 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 AgAsO3, 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. |
|---|---|---|---|---|---|
| — | — | 0.47 | 0.0000 | -1.108 | — |
| R-3 (No. 148) | trigonal | 0.33 | 0.0000 | -0.929 | — |
| R-3 (No. 148) | trigonal | 0.29 | 0.0000 | -5.741 | 6.43 |
| Pca21 (No. 29) | orthorhombic | 0.50 | 0.0258 | -5.715 | 5.32 |
| C2/c (No. 15) | monoclinic | 0.56 | 0.0373 | -5.704 | 5.03 |
| — | — | 0.45 | 0.0527 | -1.056 | — |
| C2/c (No. 15) | monoclinic | 0.47 | 0.0622 | -0.867 | — |
| — | — | 0.00 | 0.0757 | -1.033 | — |
| — | — | 0.00 | 0.1554 | -0.953 | — |
| — | — | 0.00 | 0.2930 | -0.815 | — |
| — | — | 0.00 | 0.2961 | -0.812 | — |
| — | — | 0.00 | 0.3023 | -0.806 | — |
Frequently Asked Questions
Common questions about AgAsO3, answered from cross-validated data.
What is AgAsO3?
AgAsO3 is a thermodynamically stable semiconducting compound containing silver, arsenic, and oxygen.
What is the band gap of AgAsO3?
Is AgAsO3 a metal, semiconductor, or insulator?
Is AgAsO3 thermodynamically stable?
What is the crystal structure of AgAsO3?
What is the density of AgAsO3?
How many polymorphs of AgAsO3 are known?
What elements does AgAsO3 contain?
Where does the data for AgAsO3 come from?
How It Compares
As a distinct inorganic phase, AgAsO3 occupies a unique position in the landscape of silver-arsenic-oxygen compounds. While it lacks direct structural siblings in this specific grouping, its status as a thermodynamically stable semiconductor distinguishes it as a reliable reference point for future studies into the chemical stability of similar ternary systems.
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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