B12F4O22Sr6
This complex inorganic compound is a strontium borate fluoride material. It is primarily studied for its structural properties and potential utility in advanced optical or electronic materials research.
BFOSr
Overview
Key Properties
Cross-validated computational properties for B12F4O22Sr6, 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.
5.39 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.
0.000 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.
3
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for B12F4O22Sr6, 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 (No. 4) | monoclinic | 5.39 | 0.0000 | -7.929 | 3.59 |
| — | — | — | — | — | 3.58 |
| No. 0 | unknown | — | — | — | 1.84 |
Uses
Applications
Where B12F4O22Sr6 is used.
Materials science researchSolid-state chemistryOptical materials development
Reference
Frequently Asked Questions
Common questions about B12F4O22Sr6, answered from cross-validated data.
What is B12F4O22Sr6?
This complex inorganic compound is a strontium borate fluoride material. It is primarily studied for its structural properties and potential utility in advanced optical or electronic materials research.
More questions
What is B12F4O22Sr6 used for?
B12F4O22Sr6 is used in materials science research, solid-state chemistry, and optical materials development.
What is the band gap of B12F4O22Sr6?
B12F4O22Sr6 has a DFT-computed band gap of 5.39 eV across 3 reported structures.
Is B12F4O22Sr6 a metal, semiconductor, or insulator?
With a wide band gap up to 5.39 eV it is an insulator / wide-band-gap material.
Is B12F4O22Sr6 thermodynamically stable?
Yes — B12F4O22Sr6 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of B12F4O22Sr6?
The lowest-energy reported polymorph of B12F4O22Sr6 is monoclinic symmetry, space group P21 (No. 4).
What is the density of B12F4O22Sr6?
The computed density of the ground-state structure of B12F4O22Sr6 is 3.59 g/cm³.
How many polymorphs of B12F4O22Sr6 are known?
3 structures of B12F4O22Sr6 are reported across 3 databases, spanning 2 distinct space groups.
What elements does B12F4O22Sr6 contain?
B12F4O22Sr6 contains B, F, O, and Sr (4 elements).
Where does the data for B12F4O22Sr6 come from?
B12F4O22Sr6 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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