LuBO3
Lutetium orthoborate · Lutetium borate
Lutetium orthoborate is a stable, insulating compound widely utilized as a host material for advanced optical and luminescent technologies.
About Lutetium orthoborate
Lutetium orthoborate is a thermodynamically stable compound that functions as a wide-gap insulator. Its robust structural framework makes it a reliable host material for various dopants, particularly in the development of high-performance optical ceramics and luminescent materials.
Due to its chemical stability and structural versatility, this compound is frequently investigated for its role in photonics. It serves as a foundational material for specialized phosphors and scintillators where thermal and chemical durability are essential for operational longevity.
Key Properties
Cross-validated computational properties for Lutetium 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 LuBO3. 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 LuBO3, 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. |
|---|---|---|---|---|---|
| — | — | 5.83 | 0.0000 | -3.416 | — |
| R-3c (No. 167) | trigonal | 5.75 | 0.0000 | -3.368 | — |
| R-3c (No. 167) | trigonal | 5.31 | 0.0000 | -8.778 | 7.06 |
| — | — | — | 0.0107 | -3.406 | — |
| Cmcm (No. 63) | orthorhombic | 4.28 | 0.0288 | -8.749 | 6.60 |
| — | — | 5.71 | 0.0416 | -3.375 | — |
| — | — | 5.54 | 0.0690 | -3.347 | — |
| Ama2 (No. 40) | orthorhombic | 4.52 | 0.0841 | -8.694 | 6.83 |
| — | — | 3.13 | 0.8909 | -2.525 | — |
| — | — | 0.00 | 2.8421 | -0.574 | — |
| P63/mmc (No. 194) | hexagonal | — | — | — | 7.40 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.92 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LuBO3.
Applications
Where Lutetium orthoborate is used.
Frequently Asked Questions
Common questions about Lutetium orthoborate, answered from cross-validated data.
What is LuBO3?
Lutetium orthoborate is a stable, insulating compound widely utilized as a host material for advanced optical and luminescent technologies.
What is LuBO3 used for?
What is the band gap of LuBO3?
Is LuBO3 a metal, semiconductor, or insulator?
Is LuBO3 thermodynamically stable?
What is the crystal structure of LuBO3?
What is the density of LuBO3?
How many polymorphs of LuBO3 are known?
How is LuBO3 synthesized?
What elements does LuBO3 contain?
Where does the data for LuBO3 come from?
How It Compares
As a member of the orthoborate family, this compound is distinguished by its high thermodynamic stability, which allows it to maintain structural integrity across diverse synthesis conditions. It represents a key example of how heavy rare-earth elements can be integrated into borate lattices to optimize optical properties.
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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