BaSr3O4
BaSr3O4 is a metastable semiconducting oxide containing barium and strontium that is studied for its unique structural properties.
About BaSr3O4
BaSr3O4 is a complex oxide composed of barium, strontium, and oxygen. As a semiconducting material, it exhibits electronic properties that make it an intriguing subject for fundamental investigations into oxide-based semiconductor physics.
Because the compound is metastable, it represents a unique phase within the alkaline earth metal oxide family. Its existence across multiple structural configurations highlights the complex energy landscape typical of these multi-cation systems.
Key Properties
Cross-validated computational properties for BaSr3O4, 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 BaSr3O4. 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 BaSr3O4, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 2.52 | 0.0443 | -6.317 | 5.10 |
| — | — | 2.56 | 0.0450 | -2.836 | — |
| — | — | 2.56 | 0.0456 | -2.835 | — |
| Pm-3m (No. 221) | cubic | 2.51 | 0.0562 | -2.907 | — |
| Pm-3m (No. 221) | cubic | — | — | — | 5.10 |
| Pm-3m (No. 221) | cubic | — | — | — | 5.31 |
| Pm-3m (No. 221) | cubic | — | — | — | 5.25 |
Applications
Where BaSr3O4 is used.
Frequently Asked Questions
Common questions about BaSr3O4, answered from cross-validated data.
What is BaSr3O4?
BaSr3O4 is a metastable semiconducting oxide containing barium and strontium that is studied for its unique structural properties.
What is BaSr3O4 used for?
What is the band gap of BaSr3O4?
Is BaSr3O4 a metal, semiconductor, or insulator?
Is BaSr3O4 thermodynamically stable?
What is the crystal structure of BaSr3O4?
What is the density of BaSr3O4?
How many polymorphs of BaSr3O4 are known?
What elements does BaSr3O4 contain?
Where does the data for BaSr3O4 come from?
How It Compares
As a member of the alkaline earth oxide group, BaSr3O4 occupies a specialized niche where its metastable nature distinguishes it from more common, highly stable binary oxides. It serves as a representative example of how cation mixing can produce unique semiconducting phases that are not found in simpler, more conventional oxide structures.
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)
- 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)
- 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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