NbBO4
NbBO4 is a stable, semiconducting niobium borate material of interest for its structural diversity and potential electronic applications.
About NbBO4
NbBO4 is a complex inorganic compound composed of niobium, boron, and oxygen. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement that is well-suited for further investigation in solid-state chemistry.
This material exhibits semiconducting electronic characteristics, making it an intriguing candidate for electronic and optoelectronic research. With multiple reported structures across various databases, it is a subject of growing interest for those studying the fundamental behavior of mixed-anion systems.
Key Properties
Cross-validated computational properties for NbBO4, 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 NbBO4. 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 NbBO4, 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. |
|---|---|---|---|---|---|
| I41/amd (No. 141) | tetragonal | 2.57 | 0.0000 | -2.700 | — |
| I41/amd (No. 141) | tetragonal | 2.46 | 0.0000 | -9.050 | 5.13 |
| — | — | 2.77 | 0.0001 | -2.774 | — |
| — | — | 3.77 | 0.1428 | -2.631 | — |
| — | — | 2.33 | 0.1875 | -2.586 | — |
| I-4 (No. 82) | tetragonal | 4.05 | 0.2059 | -2.494 | — |
| I-4m2 (No. 119) | tetragonal | 1.12 | 0.7591 | -1.941 | — |
| Amm2 (No. 38) | orthorhombic | — | — | — | 5.92 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 4.64 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 3.47 |
| I41/amd (No. 141) | tetragonal | — | — | — | 5.27 |
Applications
Where NbBO4 is used.
Frequently Asked Questions
Common questions about NbBO4, answered from cross-validated data.
What is NbBO4?
NbBO4 is a stable, semiconducting niobium borate material of interest for its structural diversity and potential electronic applications.
What is NbBO4 used for?
What is the band gap of NbBO4?
Is NbBO4 a metal, semiconductor, or insulator?
Is NbBO4 thermodynamically stable?
What is the crystal structure of NbBO4?
How many polymorphs of NbBO4 are known?
What elements does NbBO4 contain?
Where does the data for NbBO4 come from?
How It Compares
As a unique member of the borate-niobate family, NbBO4 stands out for its inherent stability and defined semiconducting behavior. While many complex oxides require specific synthesis conditions to maintain their phase, this compound is notable for its position on the convex hull, serving as a reliable benchmark for studying the interplay between transition metal d-orbitals and borate structural frameworks.
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)
- 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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