NaBO2
sodium metaborate · sodium borate
Sodium metaborate is a stable, insulating inorganic salt widely used as a chemical intermediate and fluxing agent.
About sodium metaborate
Sodium metaborate is a thermodynamically stable inorganic compound characterized by its wide-gap insulating electronic structure. As a member of the borate family, it exhibits significant structural versatility, with numerous distinct crystalline arrangements documented across materials databases.
This compound serves as a critical precursor in various chemical synthesis pathways and industrial applications. Its inherent stability makes it a reliable component in high-temperature processes and material formulations where insulating properties are required.
Key Properties
Cross-validated computational properties for sodium metaborate, 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 NaBO2. 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 NaBO2, 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. |
|---|---|---|---|---|---|
| — | — | 4.57 | 0.0000 | -2.502 | — |
| R-3c (No. 167) | trigonal | 4.49 | 0.0000 | -2.431 | — |
| R-3c (No. 167) | trigonal | 4.49 | 0.0000 | -2.431 | — |
| R-3c (No. 167) | trigonal | 4.10 | 0.0000 | -7.087 | 2.57 |
| — | — | 4.96 | 0.0368 | -2.466 | — |
| — | — | 5.39 | 0.0535 | -2.449 | — |
| — | — | 2.97 | 0.0688 | -2.434 | — |
| — | — | 0.00 | 0.0964 | -2.406 | — |
| — | — | 3.04 | 0.0977 | -2.405 | — |
| R-3m (No. 166) | trigonal | 5.25 | 0.9004 | -1.531 | — |
| P4mm (No. 99) | tetragonal | 0.79 | 1.0489 | -1.382 | — |
| R-3c (No. 167) | trigonal | — | — | — | 2.46 |
Applications
Where sodium metaborate is used.
Frequently Asked Questions
Common questions about sodium metaborate, answered from cross-validated data.
What is NaBO2?
Sodium metaborate is a stable, insulating inorganic salt widely used as a chemical intermediate and fluxing agent.
What is NaBO2 used for?
What is the band gap of NaBO2?
Is NaBO2 a metal, semiconductor, or insulator?
Is NaBO2 thermodynamically stable?
What is the crystal structure of NaBO2?
How many polymorphs of NaBO2 are known?
What elements does NaBO2 contain?
Where does the data for NaBO2 come from?
How It Compares
As a fundamental borate, sodium metaborate acts as a primary reference point for understanding the structural and electronic behavior of alkali metal borates. Its position on the convex hull underscores its role as a stable building block within the broader landscape of borate-based materials.
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)
- 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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