Br4Na4O12
This compound is a sodium bromate salt. It is primarily utilized as a chemical reagent in laboratory settings and industrial oxidation processes.
BrNaO
Overview
Key Properties
Cross-validated computational properties for Br4Na4O12, 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.
0.08–4.59 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.
13
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Br4Na4O12, 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. |
|---|---|---|---|---|---|
| P213 (No. 198) | cubic | 4.48 | 0.0000 | -4.564 | 3.42 |
| P213 (No. 198) | cubic | 4.59 | 0.1322 | -4.431 | 2.13 |
| P21 (No. 4) | monoclinic | 0.08 | 0.4985 | -4.065 | 2.32 |
| P212121 (No. 19) | orthorhombic | 0.00 | 0.6092 | -3.954 | 2.32 |
| P1 (No. 1) | triclinic | 0.00 | 0.7000 | -3.864 | 2.29 |
| — | — | — | — | — | 2.28 |
| — | — | — | — | — | 3.21 |
| — | — | — | — | — | 3.21 |
| — | — | — | — | — | 2.21 |
| P213 (No. 198) | — | — | — | — | — |
| P213 (No. 198) | — | — | — | — | — |
| P213 (No. 198) | — | — | — | — | — |
Uses
Applications
Where Br4Na4O12 is used.
Chemical synthesisAnalytical chemistryOxidizing agent
Reference
Frequently Asked Questions
Common questions about Br4Na4O12, answered from cross-validated data.
What is Br4Na4O12?
This compound is a sodium bromate salt. It is primarily utilized as a chemical reagent in laboratory settings and industrial oxidation processes.
More questions
What is Br4Na4O12 used for?
Br4Na4O12 is used in chemical synthesis, analytical chemistry, and oxidizing agent.
What is the band gap of Br4Na4O12?
Br4Na4O12 has a DFT-computed band gap of 0.08–4.59 eV across 13 reported structures.
Is Br4Na4O12 a metal, semiconductor, or insulator?
With a wide band gap up to 4.59 eV it is an insulator / wide-band-gap material.
Is Br4Na4O12 thermodynamically stable?
Yes — Br4Na4O12 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Br4Na4O12?
The lowest-energy reported polymorph of Br4Na4O12 is cubic symmetry, space group P213 (No. 198).
What is the density of Br4Na4O12?
The computed density of the ground-state structure of Br4Na4O12 is 3.42 g/cm³.
How many polymorphs of Br4Na4O12 are known?
13 structures of Br4Na4O12 are reported across 3 databases, spanning 4 distinct space groups.
What elements does Br4Na4O12 contain?
Br4Na4O12 contains Br, Na, and O (3 elements).
Where does the data for Br4Na4O12 come from?
Br4Na4O12 data is cross-referenced from materials_project, omat24, aflow.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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