NaBiO2
NaBiO2 is a stable, semiconducting oxide of sodium and bismuth used in materials science research.
About NaBiO2
NaBiO2 is a semiconducting oxide composed of sodium, bismuth, and oxygen. As a thermodynamically stable compound residing on the convex hull, it represents a robust phase within its chemical system, making it a subject of interest for researchers investigating stable inorganic materials.
Its electronic character suggests potential utility in optoelectronic or catalytic applications where semiconducting behavior is required. The existence of multiple reported structural variations highlights the complexity and versatility of this material in solid-state chemistry.
Key Properties
Cross-validated computational properties for NaBiO2, 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 NaBiO2. 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 NaBiO2, 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 | 1.26 | 0.0000 | -1.542 | — |
| C2/c (No. 15) | monoclinic | 1.18 | 0.0000 | -5.497 | 7.17 |
| — | — | 1.16 | 0.0000 | -1.615 | — |
| C2/c (No. 15) | monoclinic | 0.97 | 0.0000 | -1.542 | — |
| R-3m (No. 166) | trigonal | 1.29 | 0.0541 | -1.488 | — |
| P4mm (No. 99) | tetragonal | 0.00 | 0.0588 | -1.483 | — |
| — | — | 1.17 | 0.0745 | -1.540 | — |
| — | — | 2.34 | 0.1238 | -1.491 | — |
| — | — | 1.62 | 0.1463 | -1.468 | — |
| — | — | 0.00 | 0.2711 | -1.344 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 7.02 |
| C2/c (No. 15) | monoclinic | — | — | — | 6.99 |
Applications
Where NaBiO2 is used.
Frequently Asked Questions
Common questions about NaBiO2, answered from cross-validated data.
What is NaBiO2?
NaBiO2 is a stable, semiconducting oxide of sodium and bismuth used in materials science research.
What is NaBiO2 used for?
What is the band gap of NaBiO2?
Is NaBiO2 a metal, semiconductor, or insulator?
Is NaBiO2 thermodynamically stable?
What is the crystal structure of NaBiO2?
How many polymorphs of NaBiO2 are known?
What elements does NaBiO2 contain?
Where does the data for NaBiO2 come from?
How It Compares
As a thermodynamically stable semiconducting phase, NaBiO2 serves as a foundational reference point for exploring the broader bismuth-sodium-oxide chemical space, providing a reliable baseline for comparing the structural and electronic properties of related complex 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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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