Na3BiO4
Na3BiO4 is a thermodynamically stable semiconducting oxide composed of sodium, bismuth, and oxygen.
About Na3BiO4
Na3BiO4 is a complex oxide composed of sodium, bismuth, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration within the chemical space of bismuth-based oxides.
This material exhibits semiconducting electronic characteristics, making it an intriguing candidate for specialized electronic and optoelectronic applications. Its structural stability suggests potential for integration into functional material systems where reliable performance is required.
Key Properties
Cross-validated computational properties for Na3BiO4, 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 Na3BiO4. 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 Na3BiO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.34 | 0.0000 | -1.640 | — |
| P2/c (No. 13) | monoclinic | 0.99 | 0.0000 | -1.551 | — |
| P2/c (No. 13) | monoclinic | 0.97 | 0.0000 | -5.182 | 5.50 |
| Cmmm (No. 65) | orthorhombic | 0.66 | 0.0327 | -1.518 | — |
| Cmmm (No. 65) | orthorhombic | 0.62 | 0.0363 | -5.146 | 5.24 |
| P2/c (No. 13) | monoclinic | — | — | — | 5.49 |
| P2/c (No. 13) | monoclinic | — | — | — | 5.39 |
| P2/c (No. 13) | monoclinic | — | — | — | 5.18 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 5.54 |
| P2/c (No. 13) | monoclinic | — | — | — | 5.43 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 5.44 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 5.24 |
Applications
Where Na3BiO4 is used.
Frequently Asked Questions
Common questions about Na3BiO4, answered from cross-validated data.
What is Na3BiO4?
Na3BiO4 is a thermodynamically stable semiconducting oxide composed of sodium, bismuth, and oxygen.
What is Na3BiO4 used for?
What is the band gap of Na3BiO4?
Is Na3BiO4 a metal, semiconductor, or insulator?
Is Na3BiO4 thermodynamically stable?
What is the crystal structure of Na3BiO4?
How many polymorphs of Na3BiO4 are known?
What elements does Na3BiO4 contain?
Where does the data for Na3BiO4 come from?
How It Compares
As a unique oxide phase, Na3BiO4 serves as a foundational example of stable bismuth-sodium compounds, providing a baseline for understanding the structural and electronic diversity found in similar complex ternary oxide systems.
Data sources & attribution
- 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)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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