C12Fe4O12S4
C12Fe4O12S4 is a metastable, semiconducting iron-based compound composed of carbon, oxygen, and sulfur.
About C12Fe4O12S4
C12Fe4O12S4 is a complex inorganic compound featuring iron, carbon, oxygen, and sulfur. As a semiconducting material, it exhibits electronic properties that distinguish it from simple metallic or insulating phases within its elemental composition.
Due to its position above the thermodynamic hull, this compound is considered metastable. While it has been identified in multiple structural configurations, its inherent instability suggests it may be difficult to synthesize or maintain in standard environmental conditions.
Key Properties
Cross-validated computational properties for C12Fe4O12S4, 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 C12Fe4O12S4, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.34 | 0.6450 | -7.464 | 1.94 |
| P-1 (No. 2) | triclinic | — | — | — | 1.04 |
| P-1 (No. 2) | triclinic | — | — | — | 2.01 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | — | — | — | — | — |
Frequently Asked Questions
Common questions about C12Fe4O12S4, answered from cross-validated data.
What is C12Fe4O12S4?
C12Fe4O12S4 is a metastable, semiconducting iron-based compound composed of carbon, oxygen, and sulfur.
What is the band gap of C12Fe4O12S4?
Is C12Fe4O12S4 a metal, semiconductor, or insulator?
Is C12Fe4O12S4 thermodynamically stable?
What is the crystal structure of C12Fe4O12S4?
What is the density of C12Fe4O12S4?
How many polymorphs of C12Fe4O12S4 are known?
What elements does C12Fe4O12S4 contain?
Where does the data for C12Fe4O12S4 come from?
How It Compares
As a unique inorganic entity, C12Fe4O12S4 represents a specialized structural arrangement of its constituent elements. Without direct structural analogs in this specific class, it serves as an example of the complex chemical space accessible to iron-sulfur-carbon systems, highlighting the challenges of stabilizing such intricate coordination environments.
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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