Cl9Cs3Fe2
This compound is a complex inorganic halide containing cesium, iron, and chlorine. It is primarily utilized in academic research settings to study the magnetic and structural properties of low-dimensional iron-based halide systems.
ClCsFe
Overview
Key Properties
Cross-validated computational properties for Cl9Cs3Fe2, 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.
0.50 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.
0.028 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
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 2 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Cl9Cs3Fe2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
aflow, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for Cl9Cs3Fe2, 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 | 0.00 | 0.0282 | -4.327 | 3.13 |
| P-3m1 (No. 164) | trigonal | 0.50 | 0.0755 | -4.280 | 3.27 |
| P-3m1 (No. 164) | — | — | — | — | — |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.37 |
Uses
Applications
Where Cl9Cs3Fe2 is used.
Solid-state chemistry researchMagnetic materials studyCrystallographic analysis
Reference
Frequently Asked Questions
Common questions about Cl9Cs3Fe2, answered from cross-validated data.
What is Cl9Cs3Fe2?
This compound is a complex inorganic halide containing cesium, iron, and chlorine. It is primarily utilized in academic research settings to study the magnetic and structural properties of low-dimensional iron-based halide systems.
More questions
What is Cl9Cs3Fe2 used for?
Cl9Cs3Fe2 is used in solid-state chemistry research, magnetic materials study, and crystallographic analysis.
What is the band gap of Cl9Cs3Fe2?
Cl9Cs3Fe2 has a DFT-computed band gap of 0.50 eV across 4 reported structures.
Is Cl9Cs3Fe2 a metal, semiconductor, or insulator?
With a band gap up to 0.50 eV it is a semiconductor.
Is Cl9Cs3Fe2 thermodynamically stable?
Cl9Cs3Fe2 has a lowest energy above hull of 0.028 eV/atom (metastable).
What is the crystal structure of Cl9Cs3Fe2?
The lowest-energy reported polymorph of Cl9Cs3Fe2 is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Cl9Cs3Fe2?
The computed density of the ground-state structure of Cl9Cs3Fe2 is 3.13 g/cm³.
How many polymorphs of Cl9Cs3Fe2 are known?
4 structures of Cl9Cs3Fe2 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Cl9Cs3Fe2 contain?
Cl9Cs3Fe2 contains Cl, Cs, and Fe (3 elements).
Where does the data for Cl9Cs3Fe2 come from?
Cl9Cs3Fe2 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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