BaLaCl5
Barium lanthanum chloride is a crystalline inorganic compound belonging to the halide family. It is primarily studied for its potential utility in radiation detection and optical technologies due to its scintillation properties.
BaClLa
Overview
Key Properties
Cross-validated computational properties for BaLaCl5, 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.
3.41–4.24 eV
Range across DFT structures
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.
0.062 eV/atom
Best (lowest) across sources
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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
26
2 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BaLaCl5, 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/c (No. 14) | monoclinic | 3.43 | 0.0622 | -5.148 | 3.71 |
| P21 (No. 4) | monoclinic | 4.00 | 0.0627 | -5.147 | 3.40 |
| P21/c (No. 14) | monoclinic | 4.22 | 0.0645 | -5.146 | 2.71 |
| C2/c (No. 15) | monoclinic | 4.14 | 0.0684 | -5.142 | 2.66 |
| P21/c (No. 14) | monoclinic | 4.01 | 0.0689 | -5.141 | 3.25 |
| P-1 (No. 2) | triclinic | 3.61 | 0.0701 | -5.140 | 3.67 |
| P21/m (No. 11) | monoclinic | 3.87 | 0.0756 | -5.135 | 3.24 |
| Pnma (No. 62) | orthorhombic | 3.91 | 0.0760 | -5.134 | 3.61 |
| P21/c (No. 14) | monoclinic | 4.24 | 0.0771 | -5.133 | 3.27 |
| Pnma (No. 62) | orthorhombic | 3.80 | 0.0831 | -5.127 | 3.62 |
| Pnma (No. 62) | orthorhombic | 3.41 | 0.0882 | -5.122 | 3.64 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.76 |
Uses
Applications
Where BaLaCl5 is used.
Radiation detectionScintillation materialsSolid-state lighting research
Reference
Frequently Asked Questions
Common questions about BaLaCl5, answered from cross-validated data.
What is BaLaCl5?
Barium lanthanum chloride is a crystalline inorganic compound belonging to the halide family. It is primarily studied for its potential utility in radiation detection and optical technologies due to its scintillation properties.
More questions
What is BaLaCl5 used for?
BaLaCl5 is used in radiation detection, scintillation materials, and solid-state lighting research.
What is the band gap of BaLaCl5?
BaLaCl5 has a DFT-computed band gap of 3.41–4.24 eV across 26 reported structures.
Is BaLaCl5 a metal, semiconductor, or insulator?
With a wide band gap up to 4.24 eV it is an insulator / wide-band-gap material.
Is BaLaCl5 thermodynamically stable?
BaLaCl5 has a lowest energy above hull of 0.062 eV/atom (metastable).
What is the crystal structure of BaLaCl5?
The lowest-energy reported polymorph of BaLaCl5 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of BaLaCl5?
The computed density of the ground-state structure of BaLaCl5 is 3.71 g/cm³.
How many polymorphs of BaLaCl5 are known?
26 structures of BaLaCl5 are reported across 2 databases, spanning 6 distinct space groups.
What elements does BaLaCl5 contain?
BaLaCl5 contains Ba, Cl, and La (3 elements).
Where does the data for BaLaCl5 come from?
BaLaCl5 data is cross-referenced from materials_project, mpaloe.
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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