BaSrO2
BaSrO2 is a metastable semiconducting oxide compound consisting of barium, strontium, and oxygen.
About BaSrO2
BaSrO2 is a semiconducting oxide composed of barium, strontium, and oxygen. As a metastable phase, it represents a unique structural configuration within the alkaline earth oxide family, offering researchers a distinct electronic profile compared to more common, stable binary oxides.
Its existence as a metastable compound makes it a subject of interest for fundamental studies in materials synthesis and phase stability. By investigating such materials, scientists gain insights into the complex coordination environments possible when combining different alkaline earth metals in an oxide lattice.
Key Properties
Cross-validated computational properties for BaSrO2, 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 BaSrO2. 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 BaSrO2, 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-3m (No. 166) | trigonal | 2.76 | 0.0173 | -2.883 | — |
| R-3m (No. 166) | trigonal | 2.57 | 0.0262 | -6.300 | 5.39 |
| P4/mmm (No. 123) | tetragonal | 2.25 | 0.0535 | -6.273 | 5.33 |
| — | — | 2.40 | 0.0547 | -2.761 | — |
| — | — | 2.41 | 0.0549 | -2.761 | — |
| — | — | 2.25 | 0.0551 | -2.761 | — |
| — | — | 2.40 | 0.0552 | -2.761 | — |
| P4/mmm (No. 123) | tetragonal | 2.27 | 0.0737 | -2.826 | — |
| — | — | 0.43 | 0.4917 | -2.324 | — |
| P4/mmm (No. 123) | tetragonal | — | — | — | 5.58 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 5.50 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 5.33 |
Frequently Asked Questions
Common questions about BaSrO2, answered from cross-validated data.
What is BaSrO2?
BaSrO2 is a metastable semiconducting oxide compound consisting of barium, strontium, and oxygen.
What is the band gap of BaSrO2?
Is BaSrO2 a metal, semiconductor, or insulator?
Is BaSrO2 thermodynamically stable?
What is the crystal structure of BaSrO2?
What is the density of BaSrO2?
How many polymorphs of BaSrO2 are known?
What elements does BaSrO2 contain?
Where does the data for BaSrO2 come from?
How It Compares
As a metastable semiconducting oxide, BaSrO2 occupies a specialized niche in materials research, serving as an example of the structural diversity accessible through the combination of heavy alkaline earth elements.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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