BaLaBr5
BaLaBr5 is a metastable, insulating compound composed of barium, lanthanum, and bromine that is primarily studied for its structural properties.
About BaLaBr5
BaLaBr5 is a complex inorganic compound characterized by its insulating electronic nature and wide band gap. As a metastable material, it represents a unique structural configuration that challenges standard thermodynamic stability expectations, making it a subject of interest for fundamental solid-state studies.
Its composition of barium, lanthanum, and bromine places it within a niche category of halide-based materials. Researchers examine such compounds to understand the interplay between rare-earth elements and alkaline earth metals in crystal lattice formation, which is critical for developing new functional materials.
Key Properties
Cross-validated computational properties for BaLaBr5, aggregated across 2 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.
Reported Structures
Lowest-energy structures reported for BaLaBr5, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 2.89 | 0.0447 | -4.594 | 4.14 |
| P21/m (No. 11) | monoclinic | 2.75 | 0.0731 | -4.566 | 4.27 |
| Pnma (No. 62) | orthorhombic | 3.19 | 0.0740 | -4.565 | 4.55 |
| Pnma (No. 62) | orthorhombic | 2.90 | 0.0854 | -4.554 | 4.57 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.27 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.36 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.35 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.14 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.23 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.66 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.55 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.66 |
Applications
Where BaLaBr5 is used.
Frequently Asked Questions
Common questions about BaLaBr5, answered from cross-validated data.
What is BaLaBr5?
BaLaBr5 is a metastable, insulating compound composed of barium, lanthanum, and bromine that is primarily studied for its structural properties.
What is BaLaBr5 used for?
What is the band gap of BaLaBr5?
Is BaLaBr5 a metal, semiconductor, or insulator?
Is BaLaBr5 thermodynamically stable?
What is the crystal structure of BaLaBr5?
What is the density of BaLaBr5?
How many polymorphs of BaLaBr5 are known?
What elements does BaLaBr5 contain?
Where does the data for BaLaBr5 come from?
How It Compares
As a unique halide-based material, BaLaBr5 occupies a specialized position in materials research. Without direct structural siblings in its immediate class, it serves as a distinct case study for how metastable, wide-gap insulators can be synthesized and characterized in the laboratory.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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