As1Ba2Br1
As1Ba2Br1 is a semiconducting compound consisting of arsenic, barium, and bromine that is currently categorized as thermodynamically unstable.
About As1Ba2Br1
As1Ba2Br1 is a ternary compound composed of arsenic, barium, and bromine that exhibits semiconducting electronic characteristics. Its structural complexity is highlighted by a significant number of reported configurations within materials databases.
Due to its position above the thermodynamic stability hull, this material is considered potentially unstable under standard conditions. It serves as a subject of interest for researchers investigating the synthesis and phase behavior of complex pnictide-halide systems.
Key Properties
Cross-validated computational properties for As1Ba2Br1, 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 As1Ba2Br1, 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 | 0.72 | 1.1568 | -3.011 | 0.51 |
| P4/mmm (No. 123) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Amm2 (No. 38) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
Frequently Asked Questions
Common questions about As1Ba2Br1, answered from cross-validated data.
What is As1Ba2Br1?
As1Ba2Br1 is a semiconducting compound consisting of arsenic, barium, and bromine that is currently categorized as thermodynamically unstable.
What is the band gap of As1Ba2Br1?
Is As1Ba2Br1 a metal, semiconductor, or insulator?
Is As1Ba2Br1 thermodynamically stable?
What is the crystal structure of As1Ba2Br1?
What is the density of As1Ba2Br1?
How many polymorphs of As1Ba2Br1 are known?
What elements does As1Ba2Br1 contain?
Where does the data for As1Ba2Br1 come from?
How It Compares
As a unique ternary compound, As1Ba2Br1 represents a specialized intersection of pnictide and halide chemistry. Without direct structural siblings in this specific class, it stands as an isolated example of how arsenic and barium can be integrated into a halogen-rich lattice, providing a baseline for future studies into the stability of similar complex inorganic phases.
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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