LaBr2
LaBr2 is a semiconducting lanthanum bromide compound that is considered a viable candidate for experimental synthesis.
About LaBr2
LaBr2 is a binary inorganic compound composed of lanthanum and bromine. It exhibits semiconducting electronic properties, positioning it as a material of interest for specialized electronic or optoelectronic applications where specific charge carrier behaviors are required. The compound is categorized as near-hull, indicating that it is thermodynamically stable enough to be considered a viable target for experimental synthesis.
With a significant number of reported structures across multiple databases, LaBr2 has garnered attention as a subject for computational and structural exploration. Its ability to maintain structural integrity under various conditions makes it a noteworthy entry in the study of lanthanide halides, particularly for researchers investigating the intersection of rare-earth chemistry and semiconductor physics.
Key Properties
Cross-validated computational properties for LaBr2, 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 LaBr2. 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 LaBr2, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0000 | -1.932 | — |
| P63/mmc (No. 194) | hexagonal | 0.59 | 0.0029 | -4.909 | 4.38 |
| — | — | 0.65 | 0.0078 | -2.022 | — |
| — | — | 0.00 | 0.0079 | -2.022 | — |
| P63/mmc (No. 194) | hexagonal | 0.52 | 0.0249 | -1.907 | — |
| — | — | 0.00 | 0.0984 | -1.931 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.3693 | -1.563 | — |
| — | — | 0.00 | 1.2895 | -0.740 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.17 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.99 |
| P-1 (No. 2) | triclinic | — | — | — | 3.52 |
| P-1 (No. 2) | triclinic | — | — | — | 3.43 |
Applications
Where LaBr2 is used.
Frequently Asked Questions
Common questions about LaBr2, answered from cross-validated data.
What is LaBr2?
LaBr2 is a semiconducting lanthanum bromide compound that is considered a viable candidate for experimental synthesis.
What is LaBr2 used for?
What is the band gap of LaBr2?
Is LaBr2 a metal, semiconductor, or insulator?
Is LaBr2 thermodynamically stable?
What is the crystal structure of LaBr2?
What is the density of LaBr2?
How many polymorphs of LaBr2 are known?
What elements does LaBr2 contain?
Where does the data for LaBr2 come from?
How It Compares
As a distinct lanthanum halide, LaBr2 serves as a unique case study within the broader family of rare-earth bromides. While many halides in this class are known for their insulating properties, the semiconducting nature of this specific stoichiometry provides a different electronic profile, making it a valuable reference point for understanding how lanthanum-bromine coordination influences charge transport properties.
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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