B6Ca2H14O18
Colemanite · Ca2B6O11·5H2O
Colemanite is a naturally occurring borate mineral that serves as a significant source of boron. It is primarily processed to produce various boron-based compounds used in industrial and manufacturing sectors.
BCaHO
Overview
Key Properties
Cross-validated computational properties for Colemanite, 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.
5.41 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.
0.005 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 B6Ca2H14O18, 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 | 5.41 | 0.0049 | -6.643 | 2.07 |
| No. 0 | unknown | — | — | — | 1.06 |
| P-1 (No. 2) | — | — | — | — | — |
Uses
Applications
Where Colemanite is used.
Glass manufacturingCeramics productionBoron chemical synthesisFlame retardants
Reference
Frequently Asked Questions
Common questions about Colemanite, answered from cross-validated data.
What is B6Ca2H14O18?
Colemanite is a naturally occurring borate mineral that serves as a significant source of boron. It is primarily processed to produce various boron-based compounds used in industrial and manufacturing sectors.
More questions
What is B6Ca2H14O18 used for?
Colemanite (B6Ca2H14O18) is used in glass manufacturing, ceramics production, boron chemical synthesis, and flame retardants.
What is the band gap of B6Ca2H14O18?
Colemanite (B6Ca2H14O18) has a DFT-computed band gap of 5.41 eV across 3 reported structures.
Is B6Ca2H14O18 a metal, semiconductor, or insulator?
With a wide band gap up to 5.41 eV it is an insulator / wide-band-gap material.
Is B6Ca2H14O18 thermodynamically stable?
Colemanite (B6Ca2H14O18) has a lowest energy above hull of 0.005 eV/atom (near hull (likely stable)).
What is the crystal structure of B6Ca2H14O18?
The lowest-energy reported polymorph of Colemanite (B6Ca2H14O18) is triclinic symmetry, space group P-1 (No. 2).
What is the density of B6Ca2H14O18?
The computed density of the ground-state structure of Colemanite (B6Ca2H14O18) is 2.07 g/cm³.
How many polymorphs of B6Ca2H14O18 are known?
3 structures of B6Ca2H14O18 are reported across 3 databases, spanning 2 distinct space groups.
What elements does B6Ca2H14O18 contain?
Colemanite (B6Ca2H14O18) contains B, Ca, H, and O (4 elements).
Where does the data for B6Ca2H14O18 come from?
B6Ca2H14O18 data is cross-referenced from materials_project, cod, aflow.
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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