Ba2Br1Sb1
Ba2Br1Sb1 is a semiconducting ternary compound of barium, bromine, and antimony that exhibits a wide range of structural possibilities.
About Ba2Br1Sb1
Ba2Br1Sb1 is a complex ternary compound composed of barium, bromine, and antimony. As a semiconducting material, it represents an interesting subject for researchers investigating the interplay between heavy alkaline earth metals and pnictogens within a halide framework.
Despite the existence of numerous reported structural configurations, the compound is characterized as being above the thermodynamic hull. This suggests that while it can be synthesized in various forms, it may require specific conditions to maintain stability compared to more naturally occurring ground-state phases.
Key Properties
Cross-validated computational properties for Ba2Br1Sb1, 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 Ba2Br1Sb1, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.74 | 1.1731 | -2.879 | 0.50 |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
Applications
Where Ba2Br1Sb1 is used.
Frequently Asked Questions
Common questions about Ba2Br1Sb1, answered from cross-validated data.
What is Ba2Br1Sb1?
Ba2Br1Sb1 is a semiconducting ternary compound of barium, bromine, and antimony that exhibits a wide range of structural possibilities.
What is Ba2Br1Sb1 used for?
What is the band gap of Ba2Br1Sb1?
Is Ba2Br1Sb1 a metal, semiconductor, or insulator?
Is Ba2Br1Sb1 thermodynamically stable?
What is the crystal structure of Ba2Br1Sb1?
What is the density of Ba2Br1Sb1?
How many polymorphs of Ba2Br1Sb1 are known?
What elements does Ba2Br1Sb1 contain?
Where does the data for Ba2Br1Sb1 come from?
How It Compares
As a unique ternary phase, Ba2Br1Sb1 occupies a specialized niche in materials research. Without direct structural siblings in its immediate class, it serves as a distinct example of how barium-based halide-pnictide systems can be explored to push the boundaries of known semiconducting material architectures.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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