C8Fe4H4O12
C8Fe4H4O12 is a semiconducting iron-based coordination compound that exists in a metastable state.
About C8Fe4H4O12
C8Fe4H4O12 is a complex iron-containing material that exhibits semiconducting electronic properties. Its structural composition involves a delicate arrangement of iron centers coordinated with organic and oxygen-based ligands, reflecting the intricate nature of metal-organic frameworks.
Due to its position above the thermodynamic hull, this compound is considered metastable, which presents unique challenges and opportunities for synthesis and characterization. It remains a subject of interest for researchers investigating the boundaries of structural stability in iron-based coordination chemistry.
Key Properties
Cross-validated computational properties for C8Fe4H4O12, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for C8Fe4H4O12, 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/c (No. 14) | monoclinic | 2.38 | 0.1861 | -7.606 | 2.88 |
| No. 0 | unknown | — | — | — | 0.13 |
| P21/c (No. 14) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.29 |
Frequently Asked Questions
Common questions about C8Fe4H4O12, answered from cross-validated data.
What is C8Fe4H4O12?
C8Fe4H4O12 is a semiconducting iron-based coordination compound that exists in a metastable state.
What is the band gap of C8Fe4H4O12?
Is C8Fe4H4O12 a metal, semiconductor, or insulator?
Is C8Fe4H4O12 thermodynamically stable?
What is the crystal structure of C8Fe4H4O12?
What is the density of C8Fe4H4O12?
How many polymorphs of C8Fe4H4O12 are known?
What elements does C8Fe4H4O12 contain?
Where does the data for C8Fe4H4O12 come from?
How It Compares
As a unique entry in its structural category, C8Fe4H4O12 serves as a distinct case study for how iron centers integrate into complex organic frameworks. Unlike more common, highly stable inorganic lattices, this material highlights the nuanced electronic behavior found in metastable semiconducting systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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