C4Cs2I6N4
This compound is a metal-organic framework material featuring cesium cations and iodide-based anionic components. It is primarily studied for its potential in optoelectronic devices and advanced semiconductor research.
CCsIN
Overview
Key Properties
Cross-validated computational properties for C4Cs2I6N4, 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.
3.25 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.
0.396 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.
Above hull
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 C4Cs2I6N4, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 3.25 | 0.3956 | -5.289 | 3.61 |
| — | — | — | — | — | 3.13 |
| Pmmn (No. 59) | — | — | — | — | — |
Uses
Applications
Where C4Cs2I6N4 is used.
Photovoltaic researchOptoelectronic device developmentSemiconductor materials science
Reference
Frequently Asked Questions
Common questions about C4Cs2I6N4, answered from cross-validated data.
What is C4Cs2I6N4?
This compound is a metal-organic framework material featuring cesium cations and iodide-based anionic components. It is primarily studied for its potential in optoelectronic devices and advanced semiconductor research.
What is C4Cs2I6N4 used for?
C4Cs2I6N4 is used in photovoltaic research, optoelectronic device development, and semiconductor materials science.
What is the band gap of C4Cs2I6N4?
C4Cs2I6N4 has a DFT-computed band gap of 3.25 eV across 3 reported structures.
Is C4Cs2I6N4 a metal, semiconductor, or insulator?
With a wide band gap up to 3.25 eV it is an insulator / wide-band-gap material.
Is C4Cs2I6N4 thermodynamically stable?
C4Cs2I6N4 has a lowest energy above hull of 0.396 eV/atom (above hull).
What is the crystal structure of C4Cs2I6N4?
The lowest-energy reported polymorph of C4Cs2I6N4 is orthorhombic symmetry, space group Pmmn (No. 59).
What is the density of C4Cs2I6N4?
The computed density of the ground-state structure of C4Cs2I6N4 is 3.61 g/cm³.
How many polymorphs of C4Cs2I6N4 are known?
3 structures of C4Cs2I6N4 are reported across 3 databases, spanning 1 distinct space group.
What elements does C4Cs2I6N4 contain?
C4Cs2I6N4 contains C, Cs, I, and N (4 elements).
Where does the data for C4Cs2I6N4 come from?
C4Cs2I6N4 data is cross-referenced from materials_project, omat24, aflow.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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