Cs2I6V2
This compound is a complex inorganic halide containing cesium, iodine, and vanadium. It is primarily studied in materials science research for its potential electronic and magnetic properties in solid-state chemistry.
CsIV
Overview
Key Properties
Cross-validated computational properties for Cs2I6V2, 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.
0.60 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)
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 Cs2I6V2, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.60 | 0.0000 | -4.053 | 4.60 |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
Uses
Applications
Where Cs2I6V2 is used.
Materials science researchSolid-state chemistry studiesFundamental electronic property investigation
Reference
Frequently Asked Questions
Common questions about Cs2I6V2, answered from cross-validated data.
What is Cs2I6V2?
This compound is a complex inorganic halide containing cesium, iodine, and vanadium. It is primarily studied in materials science research for its potential electronic and magnetic properties in solid-state chemistry.
More questions
What is Cs2I6V2 used for?
Cs2I6V2 is used in materials science research, solid-state chemistry studies, and fundamental electronic property investigation.
What is the band gap of Cs2I6V2?
Cs2I6V2 has a DFT-computed band gap of 0.60 eV across 3 reported structures.
Is Cs2I6V2 a metal, semiconductor, or insulator?
With a band gap up to 0.60 eV it is a semiconductor.
Is Cs2I6V2 thermodynamically stable?
Yes — Cs2I6V2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Cs2I6V2?
The lowest-energy reported polymorph of Cs2I6V2 is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Cs2I6V2?
The computed density of the ground-state structure of Cs2I6V2 is 4.60 g/cm³.
How many polymorphs of Cs2I6V2 are known?
3 structures of Cs2I6V2 are reported across 3 databases, spanning 1 distinct space group.
What elements does Cs2I6V2 contain?
Cs2I6V2 contains Cs, I, and V (3 elements).
Where does the data for Cs2I6V2 come from?
Cs2I6V2 data is cross-referenced from materials_project, nomad, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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