ReAgO4
ReAgO4 is a thermodynamically stable semiconducting oxide containing rhenium, silver, and oxygen.
About ReAgO4
ReAgO4 is a semiconducting ternary oxide composed of rhenium, silver, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that is well-defined within structural databases. Its electronic character suggests potential utility in specialized optoelectronic or catalytic applications where semiconducting behavior is required. The material is characterized by a high degree of structural diversity, with multiple documented configurations that highlight its complex coordination environment. This stability makes it a compelling subject for researchers investigating the interplay between transition metals and noble metal oxides in solid-state chemistry.
Key Properties
Cross-validated computational properties for ReAgO4, 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 ReAgO4. 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 ReAgO4, 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. |
|---|---|---|---|---|---|
| I41/a (No. 88) | tetragonal | 2.30 | 0.0000 | -7.555 | 7.15 |
| — | — | 2.09 | 0.0000 | -1.492 | — |
| I41/a (No. 88) | tetragonal | 1.96 | 0.0000 | -1.350 | — |
| — | — | 1.01 | 0.0449 | -1.448 | — |
| — | — | 0.00 | 0.1152 | -1.377 | — |
| — | — | 0.00 | 0.2637 | -1.229 | — |
| Pmm2 (No. 25) | orthorhombic | — | — | — | 5.35 |
| Pmm2 (No. 25) | orthorhombic | — | — | — | 3.92 |
| Pmm2 (No. 25) | orthorhombic | — | — | — | 4.41 |
| I41/a (No. 88) | tetragonal | — | — | — | 6.99 |
Applications
Where ReAgO4 is used.
Frequently Asked Questions
Common questions about ReAgO4, answered from cross-validated data.
What is ReAgO4?
ReAgO4 is a thermodynamically stable semiconducting oxide containing rhenium, silver, and oxygen.
What is ReAgO4 used for?
What is the band gap of ReAgO4?
Is ReAgO4 a metal, semiconductor, or insulator?
Is ReAgO4 thermodynamically stable?
What is the crystal structure of ReAgO4?
What is the density of ReAgO4?
How many polymorphs of ReAgO4 are known?
What elements does ReAgO4 contain?
Where does the data for ReAgO4 come from?
How It Compares
As a distinct semiconducting oxide, ReAgO4 occupies a unique position in the landscape of ternary rhenium-based compounds. Its thermodynamic stability distinguishes it as a reliable candidate for experimental synthesis compared to more metastable phases often encountered in similar metal-oxide systems.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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