BaNa2O2
BaNa2O2 is a metastable semiconducting ternary oxide containing barium, sodium, and oxygen.
About BaNa2O2
BaNa2O2 is a ternary oxide compound composed of barium, sodium, and oxygen. As a semiconducting material, it represents a unique intersection of alkaline earth and alkali metal chemistry, offering distinct electronic properties that differentiate it from simpler binary oxides. The compound is characterized as metastable, which makes it a subject of significant interest for researchers studying phase stability and synthesis pathways. Its existence across multiple reported structures highlights the complexity of its bonding environment.
Key Properties
Cross-validated computational properties for BaNa2O2, 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 BaNa2O2. 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 BaNa2O2, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 1.52 | 0.0616 | -4.823 | 3.62 |
| P21/c (No. 14) | monoclinic | 1.67 | 0.0890 | -4.796 | 3.69 |
| Cmc21 (No. 36) | orthorhombic | 2.83 | 0.1046 | -1.863 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 3.69 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.86 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.84 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 3.62 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 3.79 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 3.81 |
Frequently Asked Questions
Common questions about BaNa2O2, answered from cross-validated data.
What is BaNa2O2?
BaNa2O2 is a metastable semiconducting ternary oxide containing barium, sodium, and oxygen.
What is the band gap of BaNa2O2?
Is BaNa2O2 a metal, semiconductor, or insulator?
Is BaNa2O2 thermodynamically stable?
What is the crystal structure of BaNa2O2?
What is the density of BaNa2O2?
How many polymorphs of BaNa2O2 are known?
What elements does BaNa2O2 contain?
Where does the data for BaNa2O2 come from?
How It Compares
As a unique ternary oxide, BaNa2O2 occupies a specialized niche in materials science. Without direct structural analogs in this specific class, it serves as an important reference point for understanding how the integration of barium and sodium cations influences the electronic behavior of complex oxygen-based lattices.
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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