Na3BO3
sodium orthoborate · trisodium borate
Na3BO3 is a thermodynamically stable semiconducting compound containing sodium, boron, and oxygen.
About sodium orthoborate
Sodium orthoborate is a stable inorganic compound composed of sodium, boron, and oxygen. As a thermodynamically robust material situated on the convex hull, it exhibits a semiconducting electronic character that makes it an interesting subject for fundamental materials research.
Its structural diversity is highlighted by multiple reported configurations across major databases. This versatility in atomic arrangement provides a foundation for investigating its behavior in various solid-state environments and potential technological roles.
Key Properties
Cross-validated computational properties for sodium orthoborate, 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 Na3BO3. 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 Na3BO3, 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. |
|---|---|---|---|---|---|
| — | — | 3.33 | 0.0000 | -2.200 | — |
| P21/c (No. 14) | monoclinic | 3.32 | 0.0000 | -2.151 | — |
| P21/c (No. 14) | monoclinic | 3.29 | 0.0000 | -2.151 | — |
| P21/c (No. 14) | monoclinic | 2.95 | 0.0000 | -5.909 | 2.56 |
| — | — | 3.21 | 0.0072 | -2.193 | — |
| — | — | 2.44 | 0.0196 | -2.181 | — |
| — | — | 3.82 | 0.0520 | -2.148 | — |
| — | — | 2.55 | 0.1318 | -2.069 | — |
| — | — | 1.03 | 0.2432 | -1.957 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 2.49 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.49 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.52 |
Applications
Where sodium orthoborate is used.
Frequently Asked Questions
Common questions about sodium orthoborate, answered from cross-validated data.
What is Na3BO3?
Na3BO3 is a thermodynamically stable semiconducting compound containing sodium, boron, and oxygen.
What is Na3BO3 used for?
What is the band gap of Na3BO3?
Is Na3BO3 a metal, semiconductor, or insulator?
Is Na3BO3 thermodynamically stable?
What is the crystal structure of Na3BO3?
How many polymorphs of Na3BO3 are known?
What elements does Na3BO3 contain?
Where does the data for Na3BO3 come from?
How It Compares
As a distinct member of the borate family, Na3BO3 serves as a primary reference point for understanding the structural and electronic properties of alkali metal borates. Its high thermodynamic stability distinguishes it as a reliable candidate for further experimental characterization compared to less stable or metastable phases within the broader class of borate 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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