Ag3BO3
Ag3BO3 is a semiconducting silver borate compound that is theoretically stable enough to be a target for laboratory synthesis.
About Ag3BO3
Ag3BO3 is a silver-based borate compound that exhibits semiconducting electronic behavior. Its structural complexity is highlighted by multiple reported configurations across research databases, reflecting an intricate arrangement of silver and borate units.
As a near-hull material, this compound is considered a promising candidate for experimental synthesis. Its thermodynamic profile suggests it exists in a state that warrants further investigation for potential applications in specialized electronic or optical devices.
Key Properties
Cross-validated computational properties for Ag3BO3, 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 Ag3BO3. 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 Ag3BO3, 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-3c (No. 167) | trigonal | 1.12 | 0.0000 | -1.022 | — |
| — | — | 0.95 | 0.0111 | -1.088 | — |
| R-3c (No. 167) | trigonal | 0.88 | 0.0159 | -5.494 | 6.65 |
| R32 (No. 155) | trigonal | 0.00 | 0.0531 | -0.969 | — |
| R32 (No. 155) | trigonal | 0.00 | 0.0531 | -0.969 | — |
| — | — | 0.00 | 0.0601 | -1.039 | — |
| R32 (No. 155) | trigonal | 0.00 | 0.0681 | -5.442 | 6.40 |
| R32 (No. 155) | trigonal | — | — | — | 6.42 |
| R32 (No. 155) | trigonal | — | — | — | 6.67 |
| R-3c (No. 167) | trigonal | — | — | — | 6.67 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 5.98 |
Applications
Where Ag3BO3 is used.
Frequently Asked Questions
Common questions about Ag3BO3, answered from cross-validated data.
What is Ag3BO3?
Ag3BO3 is a semiconducting silver borate compound that is theoretically stable enough to be a target for laboratory synthesis.
What is Ag3BO3 used for?
What is the band gap of Ag3BO3?
Is Ag3BO3 a metal, semiconductor, or insulator?
Is Ag3BO3 thermodynamically stable?
What is the crystal structure of Ag3BO3?
How many polymorphs of Ag3BO3 are known?
What elements does Ag3BO3 contain?
Where does the data for Ag3BO3 come from?
How It Compares
As a unique silver borate, Ag3BO3 represents a distinct entry in the landscape of metal borates. While it currently stands as an individual subject of study, its semiconducting nature and proximity to the thermodynamic hull position it as a noteworthy material for those exploring the intersection of noble metal chemistry and borate frameworks.
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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
- 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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