Na2BiO3
Na2BiO3 is a thermodynamically stable semiconducting oxide characterized by its structural versatility and potential for specialized electronic applications.
About Na2BiO3
Na2BiO3 is a thermodynamically stable oxide that exists securely on the convex hull. As a semiconducting material, it represents a significant subject of study for researchers interested in the electronic properties of sodium-bismuth-based compounds. Its structural diversity is highlighted by numerous reported configurations across multiple databases. This compound serves as an important entry point for exploring the interplay between alkali metals and heavy p-block elements in solid-state chemistry. Its stability makes it a compelling candidate for further investigation into its potential functional applications in electronic or electrochemical systems.
Key Properties
Cross-validated computational properties for Na2BiO3, aggregated across 2 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 Na2BiO3. 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 Na2BiO3, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 1.13 | 0.0000 | -1.550 | — |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0000 | -5.295 | 6.33 |
| Fdd2 (No. 43) | orthorhombic | 1.10 | 0.0002 | -1.550 | — |
| C2/c (No. 15) | monoclinic | 1.18 | 0.0011 | -5.294 | 6.11 |
| Fdd2 (No. 43) | orthorhombic | 1.55 | 0.0013 | -5.294 | 6.14 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0326 | -1.518 | — |
| Fddd (No. 70) | orthorhombic | 0.00 | 0.0343 | -5.261 | 5.79 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0343 | -5.261 | 5.79 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0714 | -5.224 | 6.12 |
| C2/c (No. 15) | monoclinic | — | — | — | 6.16 |
| C2/c (No. 15) | monoclinic | — | — | — | 5.85 |
| C2/c (No. 15) | monoclinic | — | — | — | 6.02 |
Applications
Where Na2BiO3 is used.
Frequently Asked Questions
Common questions about Na2BiO3, answered from cross-validated data.
What is Na2BiO3?
Na2BiO3 is a thermodynamically stable semiconducting oxide characterized by its structural versatility and potential for specialized electronic applications.
What is Na2BiO3 used for?
What is the band gap of Na2BiO3?
Is Na2BiO3 a metal, semiconductor, or insulator?
Is Na2BiO3 thermodynamically stable?
What is the crystal structure of Na2BiO3?
How many polymorphs of Na2BiO3 are known?
What elements does Na2BiO3 contain?
Where does the data for Na2BiO3 come from?
How It Compares
As a thermodynamically stable semiconductor, Na2BiO3 occupies a distinct position within its chemical class, serving as a foundational example of how sodium and bismuth can form robust, ordered structures. While it lacks direct siblings in this specific dataset, it functions as a key reference point for understanding the stability limits and electronic behavior of similar ternary alkali-bismuth oxides.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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