Ba2Na2O3
Ba2Na2O3 is a metastable semiconducting oxide composed of barium, sodium, and oxygen.
About Ba2Na2O3
Ba2Na2O3 is a semiconducting oxide characterized by its metastable nature. It represents a complex arrangement of barium, sodium, and oxygen atoms that highlights the intricate phase space of alkali-alkaline earth metal oxides.
Because of its metastable state, this compound is of significant interest to researchers studying phase stability and structural transformations. It serves as a unique subject for investigating how specific stoichiometry influences electronic behavior in unconventional oxide systems.
Key Properties
Cross-validated computational properties for Ba2Na2O3, 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 Ba2Na2O3. 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 Ba2Na2O3, 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. |
|---|---|---|---|---|---|
| P43212 (No. 96) | tetragonal | 1.93 | 0.0811 | -5.196 | 4.28 |
| P21/c (No. 14) | monoclinic | 2.32 | 0.0869 | -5.190 | 4.41 |
| P21/c (No. 14) | monoclinic | 2.54 | 0.1143 | -2.084 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 4.64 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.64 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.41 |
Applications
Where Ba2Na2O3 is used.
Frequently Asked Questions
Common questions about Ba2Na2O3, answered from cross-validated data.
What is Ba2Na2O3?
Ba2Na2O3 is a metastable semiconducting oxide composed of barium, sodium, and oxygen.
What is Ba2Na2O3 used for?
What is the band gap of Ba2Na2O3?
Is Ba2Na2O3 a metal, semiconductor, or insulator?
Is Ba2Na2O3 thermodynamically stable?
What is the crystal structure of Ba2Na2O3?
What is the density of Ba2Na2O3?
How many polymorphs of Ba2Na2O3 are known?
What elements does Ba2Na2O3 contain?
Where does the data for Ba2Na2O3 come from?
How It Compares
As a metastable semiconducting oxide, Ba2Na2O3 occupies a specialized niche in materials science where structural diversity is driven by the interplay between its constituent elements. Unlike more common, highly stable binary oxides, this compound provides a critical case study in the synthesis and characterization of materials that exist outside of traditional thermodynamic equilibrium.
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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