Ba12O4Sb8
This compound is a complex inorganic material composed of barium, oxygen, and antimony. It is primarily studied by researchers investigating the structural and electronic properties of mixed-anion systems in solid-state chemistry.
BaOSb
Overview
Key Properties
Cross-validated computational properties for Ba12O4Sb8, aggregated across 4 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.
0.36 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
4 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ba12O4Sb8, 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. |
|---|---|---|---|---|---|
| Pbam (No. 55) | orthorhombic | 0.36 | 0.0000 | -4.836 | 5.36 |
| Pbam (No. 55) | — | — | — | — | — |
| — | — | — | — | — | 4.01 |
| No. 0 | unknown | — | — | — | 1.39 |
Uses
Applications
Where Ba12O4Sb8 is used.
Solid-state physics researchMaterials science experimentation
Reference
Frequently Asked Questions
Common questions about Ba12O4Sb8, answered from cross-validated data.
What is Ba12O4Sb8?
This compound is a complex inorganic material composed of barium, oxygen, and antimony. It is primarily studied by researchers investigating the structural and electronic properties of mixed-anion systems in solid-state chemistry.
More questions
What is Ba12O4Sb8 used for?
Ba12O4Sb8 is used in solid-state physics research and materials science experimentation.
What is the band gap of Ba12O4Sb8?
Ba12O4Sb8 has a DFT-computed band gap of 0.36 eV across 4 reported structures.
Is Ba12O4Sb8 a metal, semiconductor, or insulator?
With a band gap up to 0.36 eV it is a semiconductor.
Is Ba12O4Sb8 thermodynamically stable?
Yes — Ba12O4Sb8 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ba12O4Sb8?
The lowest-energy reported polymorph of Ba12O4Sb8 is orthorhombic symmetry, space group Pbam (No. 55).
What is the density of Ba12O4Sb8?
The computed density of the ground-state structure of Ba12O4Sb8 is 5.36 g/cm³.
How many polymorphs of Ba12O4Sb8 are known?
4 structures of Ba12O4Sb8 are reported across 4 databases, spanning 2 distinct space groups.
What elements does Ba12O4Sb8 contain?
Ba12O4Sb8 contains Ba, O, and Sb (3 elements).
Where does the data for Ba12O4Sb8 come from?
Ba12O4Sb8 data is cross-referenced from materials_project, aflow, omat24, cod.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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