Ba4Sb2O
Ba4Sb2O is a thermodynamically stable semiconducting compound containing barium, antimony, and oxygen.
About Ba4Sb2O
Ba4Sb2O is a complex inorganic compound composed of barium, antimony, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement that has been identified across multiple independent material databases. Its electronic character is defined as semiconducting, making it an intriguing subject for research into specialized electronic materials. The existence of several distinct structural configurations highlights the structural flexibility and chemical complexity inherent in this specific stoichiometry. This compound serves as a valuable case study for understanding the interplay between heavy alkaline earth metals and pnictogens in oxide environments. Its stability suggests potential for integration into functional systems where reliable phase behavior is a prerequisite for device performance.
Key Properties
Cross-validated computational properties for Ba4Sb2O, 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 Ba4Sb2O, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.64 | 0.0000 | -4.634 | 5.17 |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 5.26 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 5.12 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 5.29 |
Applications
Where Ba4Sb2O is used.
Frequently Asked Questions
Common questions about Ba4Sb2O, answered from cross-validated data.
What is Ba4Sb2O?
Ba4Sb2O is a thermodynamically stable semiconducting compound containing barium, antimony, and oxygen.
What is Ba4Sb2O used for?
What is the band gap of Ba4Sb2O?
Is Ba4Sb2O a metal, semiconductor, or insulator?
Is Ba4Sb2O thermodynamically stable?
What is the crystal structure of Ba4Sb2O?
What is the density of Ba4Sb2O?
How many polymorphs of Ba4Sb2O are known?
What elements does Ba4Sb2O contain?
Where does the data for Ba4Sb2O come from?
How It Compares
As a distinct semiconducting oxide, Ba4Sb2O occupies a unique niche within complex barium-antimony-oxygen systems. Without direct structural analogs in this specific class, it stands as a singular example of stable phase formation in this chemical space, providing a benchmark for future exploration of similar multi-element oxides.
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).
- mpaloe — Data from mpaloe.
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