Ba2ISb
Ba2ISb is a semiconducting ternary compound consisting of barium, iodine, and antimony that has been identified in several distinct structural arrangements.
About Ba2ISb
Ba2ISb is a ternary inorganic compound composed of barium, iodine, and antimony. As a semiconducting material, it represents a complex arrangement of elements that has been documented across multiple structural databases, reflecting significant interest in its potential chemical configurations.
While this compound is currently identified as residing above the thermodynamic hull, its existence in multiple structural forms suggests a rich landscape for further investigation. Understanding its electronic properties is essential for evaluating its role in specialized material science applications.
Key Properties
Cross-validated computational properties for Ba2ISb, aggregated across 3 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 Ba2ISb, 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 | 0.83 | 1.1787 | -2.688 | 0.52 |
| — | — | — | — | — | 4.56 |
| — | — | — | — | — | 5.38 |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
Frequently Asked Questions
Common questions about Ba2ISb, answered from cross-validated data.
What is Ba2ISb?
Ba2ISb is a semiconducting ternary compound consisting of barium, iodine, and antimony that has been identified in several distinct structural arrangements.
What is the band gap of Ba2ISb?
Is Ba2ISb a metal, semiconductor, or insulator?
Is Ba2ISb thermodynamically stable?
What is the crystal structure of Ba2ISb?
What is the density of Ba2ISb?
How many polymorphs of Ba2ISb are known?
What elements does Ba2ISb contain?
Where does the data for Ba2ISb come from?
How It Compares
As a unique ternary phase, Ba2ISb occupies a distinct position within its chemical system. Unlike more common, highly stable binary semiconductors, this compound serves as an example of the structural diversity possible when incorporating heavy alkaline earth metals with pnictogens and halides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
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