BaBrCl
BaBrCl is a thermodynamically stable, wide-gap insulating halide compound composed of barium, bromine, and chlorine.
About BaBrCl
BaBrCl is a ternary halide compound characterized by its insulating electronic nature and wide band gap. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline structure that maintains integrity under standard conditions. Its composition of barium, bromine, and chlorine suggests a complex lattice arrangement that is of significant interest to solid-state chemists studying halide materials. The material is supported by a substantial body of structural data, reflecting its well-defined nature in various databases. This stability makes it a compelling candidate for fundamental research into halide-based insulators and their potential integration into specialized electronic or optical systems where wide-gap materials are required.
Key Properties
Cross-validated computational properties for BaBrCl, aggregated across 4 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 BaBrCl, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 4.68 | 0.0000 | -4.591 | 4.37 |
| F-43m (No. 216) | cubic | 4.94 | 0.0206 | -4.570 | 3.79 |
| Pnma (No. 62) | orthorhombic | 4.93 | 0.0484 | -4.542 | 3.96 |
| F-43m (No. 216) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 3.80 |
| — | — | — | — | — | 3.80 |
| F-43m (No. 216) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
Applications
Where BaBrCl is used.
Frequently Asked Questions
Common questions about BaBrCl, answered from cross-validated data.
What is BaBrCl?
BaBrCl is a thermodynamically stable, wide-gap insulating halide compound composed of barium, bromine, and chlorine.
What is BaBrCl used for?
What is the band gap of BaBrCl?
Is BaBrCl a metal, semiconductor, or insulator?
Is BaBrCl thermodynamically stable?
What is the crystal structure of BaBrCl?
What is the density of BaBrCl?
How many polymorphs of BaBrCl are known?
What elements does BaBrCl contain?
Where does the data for BaBrCl come from?
How It Compares
As a distinct ternary halide, BaBrCl occupies a unique position within the broader landscape of alkaline earth halides. While many binary halides are standard laboratory reagents, this mixed-anion compound offers a more nuanced structural profile, providing a platform to investigate how the combination of different halogen species influences the crystal lattice and electronic properties of insulating materials.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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