LuBrO
LuBrO is a stable, insulating rare-earth oxyhalide compound composed of lutetium, bromine, and oxygen.
About LuBrO
LuBrO is a stable, wide-band-gap insulating material composed of lutetium, bromine, and oxygen. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined chemical structure with significant potential for specialized electronic applications.
Its insulating nature and structural integrity make it a subject of interest for researchers investigating rare-earth oxyhalides. The compound is characterized by a robust electronic configuration that supports its stability across various experimental conditions.
Key Properties
Cross-validated computational properties for LuBrO, 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 LuBrO. 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 LuBrO, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 4.34 | 0.0000 | -3.133 | — |
| — | — | 4.04 | 0.0000 | -3.207 | — |
| — | — | 3.91 | 0.0041 | -3.203 | — |
| — | — | 4.71 | 0.0126 | -3.195 | — |
| — | — | 4.27 | 0.0127 | -3.195 | — |
| — | — | 4.33 | 0.0197 | -3.188 | — |
| — | — | 4.21 | 0.0929 | -3.114 | — |
| P4/nmm (No. 129) | tetragonal | 4.40 | 0.0963 | -6.881 | 7.41 |
| — | — | 3.82 | 0.2290 | -2.978 | — |
| — | — | 2.21 | 0.5009 | -2.706 | — |
| — | — | 2.82 | 0.5648 | -2.642 | — |
| — | — | 2.63 | 0.9628 | -2.244 | — |
Applications
Where LuBrO is used.
Frequently Asked Questions
Common questions about LuBrO, answered from cross-validated data.
What is LuBrO?
LuBrO is a stable, insulating rare-earth oxyhalide compound composed of lutetium, bromine, and oxygen.
What is LuBrO used for?
What is the band gap of LuBrO?
Is LuBrO a metal, semiconductor, or insulator?
Is LuBrO thermodynamically stable?
What is the crystal structure of LuBrO?
How many polymorphs of LuBrO are known?
What elements does LuBrO contain?
Where does the data for LuBrO come from?
How It Compares
As a distinct member of the rare-earth oxyhalide family, LuBrO occupies a unique position due to its inherent thermodynamic stability. Unlike less stable variants in this chemical class, its presence on the convex hull suggests a highly favorable formation energy, positioning it as a reliable candidate for fundamental studies in insulating material 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)
- 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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