BaNa4O3
BaNa4O3 is a metastable, semiconducting ternary oxide composed of barium, sodium, and oxygen.
About BaNa4O3
BaNa4O3 is a complex oxide featuring barium and sodium, characterized by its semiconducting electronic nature. As a metastable phase, it represents a unique arrangement of atoms that offers researchers a distinct look into the structural diversity of alkali-alkaline earth metal oxides.
Its existence is supported by multiple reported structural configurations across various databases, highlighting its significance in theoretical and experimental materials studies. While it remains a specialized compound, its electronic behavior makes it a subject of interest for those exploring unconventional semiconductor materials.
Key Properties
Cross-validated computational properties for BaNa4O3, aggregated across 4 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 BaNa4O3. 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 BaNa4O3, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 1.59 | 0.0560 | -4.485 | 3.09 |
| Cc (No. 9) | monoclinic | 1.39 | 0.0939 | -4.448 | 2.97 |
| Cc (No. 9) | monoclinic | 1.82 | 0.1076 | -1.659 | — |
| Cc (No. 9) | monoclinic | 1.80 | 0.1393 | -1.627 | — |
| — | — | 0.62 | 0.2236 | -1.520 | — |
| Cc (No. 9) | monoclinic | — | — | — | 3.22 |
| Cc (No. 9) | monoclinic | — | — | — | 3.09 |
| Cc (No. 9) | monoclinic | — | — | — | 2.97 |
| Cc (No. 9) | monoclinic | — | — | — | 3.12 |
| Cc (No. 9) | monoclinic | — | — | — | 3.09 |
| Cc (No. 9) | monoclinic | — | — | — | 3.24 |
Applications
Where BaNa4O3 is used.
Frequently Asked Questions
Common questions about BaNa4O3, answered from cross-validated data.
What is BaNa4O3?
BaNa4O3 is a metastable, semiconducting ternary oxide composed of barium, sodium, and oxygen.
What is BaNa4O3 used for?
What is the band gap of BaNa4O3?
Is BaNa4O3 a metal, semiconductor, or insulator?
Is BaNa4O3 thermodynamically stable?
What is the crystal structure of BaNa4O3?
What is the density of BaNa4O3?
How many polymorphs of BaNa4O3 are known?
What elements does BaNa4O3 contain?
Where does the data for BaNa4O3 come from?
How It Compares
As a metastable oxide, BaNa4O3 occupies a niche position in materials science where its specific stoichiometry challenges standard thermodynamic stability models. It serves as a valuable case study for understanding how complex ternary oxides can be synthesized and stabilized outside of their ground-state configurations.
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)
- 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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