B2Ba2Co2H2O18P4
This complex inorganic compound is a hydrated borophosphate containing barium and cobalt. It is primarily studied in academic research settings for its structural properties and potential magnetic behavior within solid-state chemistry.
Overview
Key Properties
Cross-validated computational properties for B2Ba2Co2H2O18P4, 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.
2.59 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.
0.030 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.
Metastable
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 B2Ba2Co2H2O18P4, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 2.59 | 0.0300 | -7.583 | 3.83 |
| No. 0 | unknown | — | — | — | 1.99 |
| P-1 (No. 2) | — | — | — | — | — |
Uses
Applications
Where B2Ba2Co2H2O18P4 is used.
Solid-state chemistry researchMaterials science explorationCrystallographic studies
Reference
Frequently Asked Questions
Common questions about B2Ba2Co2H2O18P4, answered from cross-validated data.
What is B2Ba2Co2H2O18P4?
This complex inorganic compound is a hydrated borophosphate containing barium and cobalt. It is primarily studied in academic research settings for its structural properties and potential magnetic behavior within solid-state chemistry.
What is B2Ba2Co2H2O18P4 used for?
B2Ba2Co2H2O18P4 is used in solid-state chemistry research, materials science exploration, and crystallographic studies.
What is the band gap of B2Ba2Co2H2O18P4?
B2Ba2Co2H2O18P4 has a DFT-computed band gap of 2.59 eV across 3 reported structures.
Is B2Ba2Co2H2O18P4 a metal, semiconductor, or insulator?
With a band gap up to 2.59 eV it is a semiconductor.
Is B2Ba2Co2H2O18P4 thermodynamically stable?
B2Ba2Co2H2O18P4 has a lowest energy above hull of 0.030 eV/atom (metastable).
What is the crystal structure of B2Ba2Co2H2O18P4?
The lowest-energy reported polymorph of B2Ba2Co2H2O18P4 is triclinic symmetry, space group P-1 (No. 2).
What is the density of B2Ba2Co2H2O18P4?
The computed density of the ground-state structure of B2Ba2Co2H2O18P4 is 3.83 g/cm³.
How many polymorphs of B2Ba2Co2H2O18P4 are known?
3 structures of B2Ba2Co2H2O18P4 are reported across 3 databases, spanning 2 distinct space groups.
What elements does B2Ba2Co2H2O18P4 contain?
B2Ba2Co2H2O18P4 contains B, Ba, Co, H, O, and P (6 elements).
Where does the data for B2Ba2Co2H2O18P4 come from?
B2Ba2Co2H2O18P4 data is cross-referenced from materials_project, cod, aflow.
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Related Compounds
Other Transition-Metal Phosphates in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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