B4Ca4H4O20Si4
Danburite · Calcium borosilicate
Danburite is a calcium borosilicate mineral that typically forms as colorless or pale-colored prismatic crystals. It is primarily recognized as a collector's mineral and is occasionally used as a gemstone in jewelry due to its clarity and durability.
BCaHOSi
Overview
Key Properties
Cross-validated computational properties for Danburite, 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.
4.28–5.39 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.
46
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for B4Ca4H4O20Si4, 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/c (No. 14) | monoclinic | 5.39 | 0.0019 | -7.626 | 2.90 |
| P21/c (No. 14) | monoclinic | 4.77 | 0.1248 | -7.504 | 2.09 |
| P21/c (No. 14) | monoclinic | 4.28 | 0.1593 | -7.469 | 2.60 |
| P21/c (No. 14) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.74 |
| No. 0 | unknown | — | — | — | 0.75 |
| No. 0 | unknown | — | — | — | 0.75 |
| No. 0 | unknown | — | — | — | 0.75 |
| No. 0 | unknown | — | — | — | 0.75 |
| No. 0 | unknown | — | — | — | 0.75 |
| No. 0 | unknown | — | — | — | 0.75 |
| No. 0 | unknown | — | — | — | 0.75 |
Uses
Applications
Where Danburite is used.
GemstoneMineral specimen collectionGeological research
Reference
Frequently Asked Questions
Common questions about Danburite, answered from cross-validated data.
What is B4Ca4H4O20Si4?
Danburite is a calcium borosilicate mineral that typically forms as colorless or pale-colored prismatic crystals. It is primarily recognized as a collector's mineral and is occasionally used as a gemstone in jewelry due to its clarity and durability.
What is B4Ca4H4O20Si4 used for?
Danburite (B4Ca4H4O20Si4) is used in gemstone, mineral specimen collection, and geological research.
What is the band gap of B4Ca4H4O20Si4?
Danburite (B4Ca4H4O20Si4) has a DFT-computed band gap of 4.28–5.39 eV across 46 reported structures.
Is B4Ca4H4O20Si4 a metal, semiconductor, or insulator?
With a wide band gap up to 5.39 eV it is an insulator / wide-band-gap material.
Is B4Ca4H4O20Si4 thermodynamically stable?
Danburite (B4Ca4H4O20Si4) has a lowest energy above hull of 0.002 eV/atom (near hull (likely stable)).
What is the crystal structure of B4Ca4H4O20Si4?
The lowest-energy reported polymorph of Danburite (B4Ca4H4O20Si4) is monoclinic symmetry, space group P21/c (No. 14).
What is the density of B4Ca4H4O20Si4?
The computed density of the ground-state structure of Danburite (B4Ca4H4O20Si4) is 2.90 g/cm³.
How many polymorphs of B4Ca4H4O20Si4 are known?
46 structures of B4Ca4H4O20Si4 are reported across 3 databases, spanning 2 distinct space groups.
What elements does B4Ca4H4O20Si4 contain?
Danburite (B4Ca4H4O20Si4) contains B, Ca, H, O, and Si (5 elements).
Where does the data for B4Ca4H4O20Si4 come from?
B4Ca4H4O20Si4 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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