Na4B2O5
Na4B2O5 is a thermodynamically stable, wide-gap insulating sodium borate compound.
About Na4B2O5
Na4B2O5 is a sodium-based borate compound characterized by its insulating electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within the borate chemical space. The existence of multiple reported structures across databases underscores its significance in fundamental materials research.
This compound is primarily of interest for its structural stability and potential role as a precursor or component in specialized ceramic and glass-forming systems. Its wide-gap insulating behavior makes it a subject of study for applications requiring dielectric properties or high-temperature stability in solid-state chemistry.
Key Properties
Cross-validated computational properties for Na4B2O5, 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 Na4B2O5. 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 Na4B2O5, 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 | 4.08 | 0.0000 | -2.266 | — |
| — | — | 4.06 | 0.0000 | -2.320 | — |
| C2/c (No. 15) | monoclinic | 3.69 | 0.0000 | -6.347 | 2.63 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.56 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.48 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.53 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.58 |
Applications
Where Na4B2O5 is used.
Frequently Asked Questions
Common questions about Na4B2O5, answered from cross-validated data.
What is Na4B2O5?
Na4B2O5 is a thermodynamically stable, wide-gap insulating sodium borate compound.
What is Na4B2O5 used for?
What is the band gap of Na4B2O5?
Is Na4B2O5 a metal, semiconductor, or insulator?
Is Na4B2O5 thermodynamically stable?
What is the crystal structure of Na4B2O5?
How many polymorphs of Na4B2O5 are known?
What elements does Na4B2O5 contain?
Where does the data for Na4B2O5 come from?
How It Compares
As a stable member of the sodium borate family, Na4B2O5 serves as a foundational reference point for understanding the phase behavior and coordination chemistry of alkali-rich borate systems.
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)
- 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)
- 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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