Ba4Br6O
This compound is a complex inorganic salt containing barium, bromine, and oxygen. It is primarily studied in academic research settings for its structural properties and potential roles in solid-state chemistry.
BaBrO
Overview
Key Properties
Cross-validated computational properties for Ba4Br6O, 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.
3.66–4.17 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.
8
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ba4Br6O, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 4.17 | 0.0000 | -4.745 | 4.59 |
| P42/nmc (No. 137) | tetragonal | 3.85 | 0.0856 | -4.659 | 4.30 |
| P212121 (No. 19) | orthorhombic | 3.66 | 0.0992 | -4.646 | 3.91 |
| P42/nmc (No. 137) | — | — | — | — | — |
| P63mc (No. 186) | — | — | — | — | — |
| P63mc (No. 186) | Hexagonal | — | — | — | 4.51 |
| P63mc (No. 186) | Hexagonal | — | — | — | 4.66 |
| P63mc (No. 186) | Hexagonal | — | — | — | 4.66 |
Uses
Applications
Where Ba4Br6O is used.
Solid-state chemistry researchMaterials science experimentation
Reference
Frequently Asked Questions
Common questions about Ba4Br6O, answered from cross-validated data.
What is Ba4Br6O?
This compound is a complex inorganic salt containing barium, bromine, and oxygen. It is primarily studied in academic research settings for its structural properties and potential roles in solid-state chemistry.
More questions
What is Ba4Br6O used for?
Ba4Br6O is used in solid-state chemistry research and materials science experimentation.
What is the band gap of Ba4Br6O?
Ba4Br6O has a DFT-computed band gap of 3.66–4.17 eV across 8 reported structures.
Is Ba4Br6O a metal, semiconductor, or insulator?
With a wide band gap up to 4.17 eV it is an insulator / wide-band-gap material.
Is Ba4Br6O thermodynamically stable?
Yes — Ba4Br6O sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ba4Br6O?
The lowest-energy reported polymorph of Ba4Br6O is hexagonal symmetry, space group P63mc (No. 186).
What is the density of Ba4Br6O?
The computed density of the ground-state structure of Ba4Br6O is 4.59 g/cm³.
How many polymorphs of Ba4Br6O are known?
8 structures of Ba4Br6O are reported across 3 databases, spanning 3 distinct space groups.
What elements does Ba4Br6O contain?
Ba4Br6O contains Ba, Br, and O (3 elements).
Where does the data for Ba4Br6O come from?
Ba4Br6O data is cross-referenced from materials_project, jarvis, mpaloe.
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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