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 5 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 BaBrCl. 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 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 | 4.48 | 0.0000 | -2.558 | — |
| — | — | 4.66 | 0.0047 | -2.623 | — |
| — | — | 5.04 | 0.0132 | -2.615 | — |
| — | — | 4.91 | 0.0144 | -2.613 | — |
| P4/nmm (No. 129) | tetragonal | 4.24 | 0.0194 | -2.538 | — |
| — | — | 4.47 | 0.0233 | -2.604 | — |
| — | — | 5.09 | 0.0428 | -2.585 | — |
| F-43m (No. 216) | cubic | 4.88 | 0.0466 | -2.511 | — |
| Pnma (No. 62) | orthorhombic | 4.76 | 0.0775 | -2.480 | — |
| Pnma (No. 62) | orthorhombic | 4.48 | 0.1633 | -4.413 | 4.37 |
| F-43m (No. 216) | cubic | 4.94 | 0.1839 | -4.392 | 3.79 |
| Pnma (No. 62) | orthorhombic | 4.93 | 0.2117 | -4.364 | 3.96 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaBrCl.
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?
How many polymorphs of BaBrCl are known?
How is BaBrCl synthesized?
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
- 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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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