B4Gd2O9
B4Gd2O9 is a semiconducting gadolinium borate compound that is considered theoretically stable and a promising candidate for materials synthesis.
About B4Gd2O9
B4Gd2O9 is a complex oxide containing gadolinium and boron. As a semiconducting material, it occupies a unique niche in the landscape of rare-earth borates, offering distinct electronic properties that differentiate it from simple binary oxides. Its near-hull thermodynamic stability suggests that it is a viable candidate for experimental synthesis and further characterization in solid-state chemistry.
Because this compound exists in a relatively unexplored chemical space, it represents a significant target for researchers investigating novel functional materials. Its structural complexity and electronic behavior make it a compelling subject for those studying the interplay between rare-earth ions and borate frameworks in semiconducting systems.
Key Properties
Cross-validated computational properties for B4Gd2O9, 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 B4Gd2O9. 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 B4Gd2O9, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 2.82 | 0.0212 | -9.889 | 5.92 |
| C2/c (No. 15) | monoclinic | 2.34 | 0.0356 | -9.874 | 5.93 |
| — | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 2.94 |
Applications
Where B4Gd2O9 is used.
Frequently Asked Questions
Common questions about B4Gd2O9, answered from cross-validated data.
What is B4Gd2O9?
B4Gd2O9 is a semiconducting gadolinium borate compound that is considered theoretically stable and a promising candidate for materials synthesis.
What is B4Gd2O9 used for?
What is the band gap of B4Gd2O9?
Is B4Gd2O9 a metal, semiconductor, or insulator?
Is B4Gd2O9 thermodynamically stable?
What is the crystal structure of B4Gd2O9?
What is the density of B4Gd2O9?
How many polymorphs of B4Gd2O9 are known?
What elements does B4Gd2O9 contain?
Where does the data for B4Gd2O9 come from?
How It Compares
As a rare-earth borate, B4Gd2O9 serves as a representative example of the structural diversity found within complex gadolinium-based oxide systems. While it lacks direct siblings in this specific dataset, it acts as a foundational reference point for understanding how boron-oxygen networks stabilize heavy lanthanide cations in semiconducting architectures.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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