LaBrO
LaBrO is a stable, wide-band-gap insulating compound characterized by its reliable structural properties.
About LaBrO
LaBrO is a thermodynamically stable compound that sits securely on the convex hull, indicating robust structural integrity. As a wide-band-gap insulator, it possesses electronic properties that make it an intriguing candidate for specialized dielectric or optical applications where insulating behavior is paramount.
With multiple reported structures across various databases, this material is well-documented in the scientific literature. Its stable nature and distinct electronic profile allow researchers to investigate its potential in diverse technological frameworks requiring reliable, non-conductive inorganic materials.
Key Properties
Cross-validated computational properties for LaBrO, 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 LaBrO. 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 LaBrO, 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 | 4.02 | 0.0000 | -3.206 | — |
| — | — | 3.79 | 0.0000 | -3.247 | — |
| P4/nmm (No. 129) | tetragonal | 3.74 | 0.0000 | -7.074 | 5.99 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 6.10 |
| P-1 (No. 2) | triclinic | — | — | — | 6.37 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 6.17 |
| P21/m (No. 11) | monoclinic | — | — | — | 5.86 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.77 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 5.90 |
| P21/m (No. 11) | monoclinic | — | — | — | 5.11 |
| P21/m (No. 11) | monoclinic | — | — | — | 5.86 |
| P21/m (No. 11) | monoclinic | — | — | — | 6.61 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LaBrO.
Applications
Where LaBrO is used.
Frequently Asked Questions
Common questions about LaBrO, answered from cross-validated data.
What is LaBrO?
LaBrO is a stable, wide-band-gap insulating compound characterized by its reliable structural properties.
What is LaBrO used for?
What is the band gap of LaBrO?
Is LaBrO a metal, semiconductor, or insulator?
Is LaBrO thermodynamically stable?
What is the crystal structure of LaBrO?
How many polymorphs of LaBrO are known?
How is LaBrO synthesized?
What elements does LaBrO contain?
Where does the data for LaBrO come from?
How It Compares
As a distinct inorganic compound, LaBrO occupies a unique position in materials research. While it does not share a direct structural family with other specific compounds in this context, its stability and insulating character serve as a benchmark for evaluating other lanthanum-based oxyhalides in similar electronic environments.
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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