Ba2U2O7
Ba2U2O7 is a stable, semiconducting barium uranium oxide used in fundamental materials science research.
About Ba2U2O7
Ba2U2O7 is a complex oxide featuring barium and uranium, characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration within its chemical system.
Its structural reliability is evidenced by multiple reported entries across major materials databases. This stability makes it a significant subject for researchers investigating the interplay between heavy metal cations and oxygen coordination in solid-state chemistry.
Key Properties
Cross-validated computational properties for Ba2U2O7, 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 Ba2U2O7. 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 Ba2U2O7, 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. |
|---|---|---|---|---|---|
| — | — | 2.35 | 0.0000 | -3.386 | — |
| Imma (No. 74) | orthorhombic | 0.54 | 0.0000 | -9.232 | 7.48 |
| Imma (No. 74) | orthorhombic | 0.47 | 0.0000 | -3.499 | — |
| Imma (No. 74) | orthorhombic | 0.46 | 0.0248 | -3.474 | — |
| Imma (No. 74) | orthorhombic | — | — | — | 7.38 |
| Imma (No. 74) | orthorhombic | — | — | — | 7.69 |
| Imma (No. 74) | orthorhombic | — | — | — | 7.51 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ba2U2O7.
Applications
Where Ba2U2O7 is used.
Frequently Asked Questions
Common questions about Ba2U2O7, answered from cross-validated data.
What is Ba2U2O7?
Ba2U2O7 is a stable, semiconducting barium uranium oxide used in fundamental materials science research.
What is Ba2U2O7 used for?
What is the band gap of Ba2U2O7?
Is Ba2U2O7 a metal, semiconductor, or insulator?
Is Ba2U2O7 thermodynamically stable?
What is the crystal structure of Ba2U2O7?
What is the density of Ba2U2O7?
How many polymorphs of Ba2U2O7 are known?
How is Ba2U2O7 synthesized?
What elements does Ba2U2O7 contain?
Where does the data for Ba2U2O7 come from?
How It Compares
As a distinct member of the barium-uranium-oxygen system, Ba2U2O7 serves as a benchmark for stability within its class. Unlike more transient or metastable phases, its position on the convex hull ensures it remains a primary reference point for understanding the thermodynamic landscape of uranium-based oxides.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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.
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