BaO10
BaO10 is a thermodynamically stable, semiconducting compound composed of barium and oxygen that exhibits significant structural complexity.
About BaO10
BaO10 is a distinct barium-oxygen compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration within the barium-oxygen chemical space.
This material is notable for its structural diversity, supported by multiple reported configurations across various databases. Its stability and electronic properties make it a subject of interest for researchers investigating complex oxide systems and their potential for advanced material design.
Key Properties
Cross-validated computational properties for BaO10, 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 BaO10. 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 BaO10, 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. |
|---|---|---|---|---|---|
| P4/mcc (No. 124) | tetragonal | 0.00 | 0.0000 | -5.274 | 2.83 |
| P4/mcc (No. 124) | tetragonal | 0.17 | 0.0412 | -5.233 | 2.95 |
| P4/mcc (No. 124) | tetragonal | 0.00 | 0.0671 | -5.207 | 2.48 |
| P4/mcc (No. 124) | tetragonal | 0.25 | 0.0898 | -0.498 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.1824 | -5.092 | 2.54 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.2185 | -5.056 | 2.74 |
| P4/mcc (No. 124) | tetragonal | — | — | — | 2.94 |
| P4/mcc (No. 124) | tetragonal | — | — | — | 2.48 |
| P4/mcc (No. 124) | tetragonal | — | — | — | 2.57 |
| P4/mcc (No. 124) | tetragonal | — | — | — | 2.50 |
| P4/mcc (No. 124) | tetragonal | — | — | — | 2.95 |
| P4/mcc (No. 124) | tetragonal | — | — | — | 3.01 |
Applications
Where BaO10 is used.
Frequently Asked Questions
Common questions about BaO10, answered from cross-validated data.
What is BaO10?
BaO10 is a thermodynamically stable, semiconducting compound composed of barium and oxygen that exhibits significant structural complexity.
What is BaO10 used for?
What is the band gap of BaO10?
Is BaO10 a metal, semiconductor, or insulator?
Is BaO10 thermodynamically stable?
What is the crystal structure of BaO10?
What is the density of BaO10?
How many polymorphs of BaO10 are known?
What elements does BaO10 contain?
Where does the data for BaO10 come from?
How It Compares
As a unique barium-oxygen phase, BaO10 serves as a specialized example of the complex bonding arrangements possible between alkaline earth metals and oxygen. It occupies a distinct position within the broader landscape of barium oxides, representing a stable, high-oxygen-content stoichiometry that offers a contrast to more common, simpler barium oxides.
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)
- 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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