As3F21Sn3
This inorganic compound is a complex fluoride containing tin and arsenic. It is primarily utilized in specialized chemical research and materials science studies involving fluoride-based systems.
AsFSn
Overview
Key Properties
Cross-validated computational properties for As3F21Sn3, 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.
3.30 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.
0.079 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
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for As3F21Sn3, 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. |
|---|---|---|---|---|---|
| R32 (No. 155) | trigonal | 3.30 | 0.0786 | -9.156 | 3.76 |
| R32 (No. 155) | — | — | — | — | — |
| R32 (No. 155) | — | — | — | — | — |
Uses
Applications
Where As3F21Sn3 is used.
Chemical researchMaterials science studies
Reference
Frequently Asked Questions
Common questions about As3F21Sn3, answered from cross-validated data.
What is As3F21Sn3?
This inorganic compound is a complex fluoride containing tin and arsenic. It is primarily utilized in specialized chemical research and materials science studies involving fluoride-based systems.
More questions
What is As3F21Sn3 used for?
As3F21Sn3 is used in chemical research and materials science studies.
What is the band gap of As3F21Sn3?
As3F21Sn3 has a DFT-computed band gap of 3.30 eV across 3 reported structures.
Is As3F21Sn3 a metal, semiconductor, or insulator?
With a wide band gap up to 3.30 eV it is an insulator / wide-band-gap material.
Is As3F21Sn3 thermodynamically stable?
As3F21Sn3 has a lowest energy above hull of 0.079 eV/atom (metastable).
What is the crystal structure of As3F21Sn3?
The lowest-energy reported polymorph of As3F21Sn3 is trigonal symmetry, space group R32 (No. 155).
What is the density of As3F21Sn3?
The computed density of the ground-state structure of As3F21Sn3 is 3.76 g/cm³.
How many polymorphs of As3F21Sn3 are known?
3 structures of As3F21Sn3 are reported across 3 databases, spanning 1 distinct space group.
What elements does As3F21Sn3 contain?
As3F21Sn3 contains As, F, and Sn (3 elements).
Where does the data for As3F21Sn3 come from?
As3F21Sn3 data is cross-referenced from materials_project, aflow, nomad.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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