ScAgO2
ScAgO2 is a thermodynamically stable semiconducting oxide that exhibits significant structural diversity.
About ScAgO2
ScAgO2 is a distinct ternary oxide that occupies a stable position on the thermodynamic convex hull. Its semiconducting electronic character makes it an intriguing candidate for investigation within the broader landscape of functional metal oxides, where precise control over charge transport is essential for device performance. The material is characterized by a notable degree of structural diversity, with multiple reported configurations across various databases. This structural flexibility suggests that ScAgO2 could be tuned or synthesized in different forms to optimize its physical properties for specific technological requirements.
Key Properties
Cross-validated computational properties for ScAgO2, 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 ScAgO2. 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 ScAgO2, 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. |
|---|---|---|---|---|---|
| — | — | 2.30 | 0.0000 | -2.493 | — |
| P63/mmc (No. 194) | hexagonal | 2.29 | 0.0000 | -2.479 | — |
| P63/mmc (No. 194) | hexagonal | 2.13 | 0.0000 | -7.392 | 5.54 |
| R-3m (No. 166) | trigonal | 2.07 | 0.0001 | -7.392 | 5.53 |
| R-3m (No. 166) | trigonal | 2.29 | 0.0001 | -2.479 | — |
| — | — | 2.35 | 0.0027 | -2.491 | — |
| R3m (No. 160) | trigonal | 1.95 | 0.1069 | -2.372 | — |
| R3m (No. 160) | trigonal | 1.79 | 0.1083 | -7.284 | 5.65 |
| — | — | 1.47 | 0.1704 | -2.323 | — |
| — | — | 0.65 | 0.2365 | -2.257 | — |
| P-1 (No. 2) | triclinic | — | — | — | 6.26 |
| P-1 (No. 2) | triclinic | — | — | — | 6.24 |
Applications
Where ScAgO2 is used.
Frequently Asked Questions
Common questions about ScAgO2, answered from cross-validated data.
What is ScAgO2?
ScAgO2 is a thermodynamically stable semiconducting oxide that exhibits significant structural diversity.
What is ScAgO2 used for?
What is the band gap of ScAgO2?
Is ScAgO2 a metal, semiconductor, or insulator?
Is ScAgO2 thermodynamically stable?
What is the crystal structure of ScAgO2?
How many polymorphs of ScAgO2 are known?
What elements does ScAgO2 contain?
Where does the data for ScAgO2 come from?
How It Compares
As a unique ternary oxide, ScAgO2 represents a specialized case within the broader family of silver-scandium-based materials. While many similar oxide systems are often explored for their catalytic or optoelectronic potential, ScAgO2 stands out due to its inherent thermodynamic stability, which provides a robust foundation for experimental synthesis and long-term integration into complex material architectures.
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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