B10Ca4Cl2H4O20
Hydroboracite · CaMgB6O11·6H2O (related mineral group), Borocalcite
Hydroboracite is a naturally occurring hydrated calcium borate mineral that typically forms in evaporite deposits. It is primarily valued as a source of boron, which is an essential element for various industrial and agricultural processes.
BCaClHO
Overview
Key Properties
Cross-validated computational properties for Hydroboracite, 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.
5.02–5.23 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.
0.004 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.
7
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for B10Ca4Cl2H4O20, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 5.02 | 0.0040 | -7.549 | 2.59 |
| P1 (No. 1) | triclinic | 5.20 | 0.0076 | -7.546 | 2.61 |
| Cc (No. 9) | monoclinic | 5.23 | 0.0096 | -7.544 | 2.63 |
| No. 0 | unknown | — | — | — | 0.67 |
| No. 0 | unknown | — | — | — | 2.69 |
| Cc (No. 9) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 2.69 |
Uses
Applications
Where Hydroboracite is used.
Source of boron for industrial manufacturingAgricultural fertilizer additiveGlass and ceramic productionGeological research and mineral specimen collection
Reference
Frequently Asked Questions
Common questions about Hydroboracite, answered from cross-validated data.
What is B10Ca4Cl2H4O20?
Hydroboracite is a naturally occurring hydrated calcium borate mineral that typically forms in evaporite deposits. It is primarily valued as a source of boron, which is an essential element for various industrial and agricultural processes.
More questions
What is B10Ca4Cl2H4O20 used for?
Hydroboracite (B10Ca4Cl2H4O20) is used in source of boron for industrial manufacturing, agricultural fertilizer additive, glass and ceramic production, and geological research and mineral specimen collection.
What is the band gap of B10Ca4Cl2H4O20?
Hydroboracite (B10Ca4Cl2H4O20) has a DFT-computed band gap of 5.02–5.23 eV across 7 reported structures.
Is B10Ca4Cl2H4O20 a metal, semiconductor, or insulator?
With a wide band gap up to 5.23 eV it is an insulator / wide-band-gap material.
Is B10Ca4Cl2H4O20 thermodynamically stable?
Hydroboracite (B10Ca4Cl2H4O20) has a lowest energy above hull of 0.004 eV/atom (near hull (likely stable)).
What is the crystal structure of B10Ca4Cl2H4O20?
The lowest-energy reported polymorph of Hydroboracite (B10Ca4Cl2H4O20) is triclinic symmetry, space group P1 (No. 1).
What is the density of B10Ca4Cl2H4O20?
The computed density of the ground-state structure of Hydroboracite (B10Ca4Cl2H4O20) is 2.59 g/cm³.
How many polymorphs of B10Ca4Cl2H4O20 are known?
7 structures of B10Ca4Cl2H4O20 are reported across 3 databases, spanning 3 distinct space groups.
What elements does B10Ca4Cl2H4O20 contain?
Hydroboracite (B10Ca4Cl2H4O20) contains B, Ca, Cl, H, and O (5 elements).
Where does the data for B10Ca4Cl2H4O20 come from?
B10Ca4Cl2H4O20 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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