B32Hg8O56
This compound is a complex inorganic borate containing mercury. It is primarily studied in the context of solid-state chemistry and materials research for its unique structural properties.
BHgO
Overview
Key Properties
Cross-validated computational properties for B32Hg8O56, 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.
1.80–2.76 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for B32Hg8O56, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 2.76 | 0.0000 | -7.623 | 4.49 |
| Pmn21 (No. 31) | orthorhombic | 1.80 | 0.0720 | -7.551 | 5.78 |
| — | — | — | — | — | 4.28 |
| No. 0 | unknown | — | — | — | 0.57 |
| No. 0 | unknown | — | — | — | 0.57 |
Uses
Applications
Where B32Hg8O56 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about B32Hg8O56, answered from cross-validated data.
What is B32Hg8O56?
This compound is a complex inorganic borate containing mercury. It is primarily studied in the context of solid-state chemistry and materials research for its unique structural properties.
More questions
What is B32Hg8O56 used for?
B32Hg8O56 is used in materials science research and solid-state chemistry studies.
What is the band gap of B32Hg8O56?
B32Hg8O56 has a DFT-computed band gap of 1.80–2.76 eV across 5 reported structures.
Is B32Hg8O56 a metal, semiconductor, or insulator?
With a band gap up to 2.76 eV it is a semiconductor.
Is B32Hg8O56 thermodynamically stable?
Yes — B32Hg8O56 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of B32Hg8O56?
The lowest-energy reported polymorph of B32Hg8O56 is orthorhombic symmetry, space group Pbca (No. 61).
What is the density of B32Hg8O56?
The computed density of the ground-state structure of B32Hg8O56 is 4.49 g/cm³.
How many polymorphs of B32Hg8O56 are known?
5 structures of B32Hg8O56 are reported across 3 databases, spanning 3 distinct space groups.
What elements does B32Hg8O56 contain?
B32Hg8O56 contains B, Hg, and O (3 elements).
Where does the data for B32Hg8O56 come from?
B32Hg8O56 data is cross-referenced from materials_project, omat24, cod.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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