BaNa6O4
BaNa6O4 is a semiconducting ternary oxide that is computationally predicted to be stable enough for potential laboratory synthesis.
About BaNa6O4
BaNa6O4 is a complex oxide composed of barium, sodium, and oxygen. Its electronic character is defined as semiconducting, positioning it as a material of interest for researchers investigating functional inorganic compounds with tunable electrical properties.
Because it is classified as a near-hull material, BaNa6O4 is considered thermodynamically stable enough to be a viable target for experimental synthesis. With multiple reported structures across databases, it remains a subject of ongoing computational and structural study.
Key Properties
Cross-validated computational properties for BaNa6O4, 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 BaNa6O4. 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 BaNa6O4, 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. |
|---|---|---|---|---|---|
| P42/nmc (No. 137) | tetragonal | 1.59 | 0.0180 | -4.367 | 3.11 |
| I-43m (No. 217) | cubic | 1.65 | 0.0305 | -4.355 | 2.95 |
| P42/nmc (No. 137) | tetragonal | 1.85 | 0.0611 | -1.614 | — |
| P42/nmc (No. 137) | tetragonal | — | — | — | 2.97 |
| P42/nmc (No. 137) | tetragonal | — | — | — | 3.12 |
| P42/nmc (No. 137) | tetragonal | — | — | — | 3.09 |
Frequently Asked Questions
Common questions about BaNa6O4, answered from cross-validated data.
What is BaNa6O4?
BaNa6O4 is a semiconducting ternary oxide that is computationally predicted to be stable enough for potential laboratory synthesis.
What is the band gap of BaNa6O4?
Is BaNa6O4 a metal, semiconductor, or insulator?
Is BaNa6O4 thermodynamically stable?
What is the crystal structure of BaNa6O4?
What is the density of BaNa6O4?
How many polymorphs of BaNa6O4 are known?
What elements does BaNa6O4 contain?
Where does the data for BaNa6O4 come from?
How It Compares
As a unique oxide composition, BaNa6O4 occupies a distinct niche within the landscape of ternary alkali-alkaline earth metal oxides. It serves as a representative example of how specific stoichiometry can lead to semiconducting behavior in otherwise insulating oxide frameworks.
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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