B12Ba4H8O26
This compound is a complex hydrated barium borate material. It is primarily studied in the context of solid-state chemistry and materials science research regarding the structural properties of borate frameworks.
BBaHO
Overview
Key Properties
Cross-validated computational properties for B12Ba4H8O26, 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.
5.24 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.
0.002 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.
Near hull (likely stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for B12Ba4H8O26, 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. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 5.24 | 0.0022 | -7.503 | 3.68 |
| P21 (No. 4) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.86 |
Uses
Applications
Where B12Ba4H8O26 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about B12Ba4H8O26, answered from cross-validated data.
What is B12Ba4H8O26?
This compound is a complex hydrated barium borate material. It is primarily studied in the context of solid-state chemistry and materials science research regarding the structural properties of borate frameworks.
More questions
What is B12Ba4H8O26 used for?
B12Ba4H8O26 is used in materials science research and solid-state chemistry studies.
What is the band gap of B12Ba4H8O26?
B12Ba4H8O26 has a DFT-computed band gap of 5.24 eV across 3 reported structures.
Is B12Ba4H8O26 a metal, semiconductor, or insulator?
With a wide band gap up to 5.24 eV it is an insulator / wide-band-gap material.
Is B12Ba4H8O26 thermodynamically stable?
B12Ba4H8O26 has a lowest energy above hull of 0.002 eV/atom (near hull (likely stable)).
What is the crystal structure of B12Ba4H8O26?
The lowest-energy reported polymorph of B12Ba4H8O26 is monoclinic symmetry, space group P21 (No. 4).
What is the density of B12Ba4H8O26?
The computed density of the ground-state structure of B12Ba4H8O26 is 3.68 g/cm³.
How many polymorphs of B12Ba4H8O26 are known?
3 structures of B12Ba4H8O26 are reported across 3 databases, spanning 2 distinct space groups.
What elements does B12Ba4H8O26 contain?
B12Ba4H8O26 contains B, Ba, H, and O (4 elements).
Where does the data for B12Ba4H8O26 come from?
B12Ba4H8O26 data is cross-referenced from materials_project, aflow, 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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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