C2Fe4
This compound is a metallic carbide phase composed of iron and carbon. It is primarily studied in the context of materials science and metallurgy, particularly regarding the phase transformations and microstructural evolution of iron-based alloys.
CFe
Overview
Key Properties
Cross-validated computational properties for C2Fe4, aggregated across 5 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.
Metallic / not reported
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.
0.060 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
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
44
5 databases, 15 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for C2Fe4, 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. |
|---|---|---|---|---|---|
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0601 | -8.664 | 7.21 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1796 | -8.544 | 7.77 |
| P6/mmm (No. 191) | hexagonal | 0.00 | 1.1430 | -7.581 | 6.56 |
| I4/mcm (No. 140) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.33 |
| C2/m (No. 12) | — | — | — | — | — |
| I41/amd (No. 141) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| Cmc21 (No. 36) | — | — | — | — | — |
| Pnnm (No. 58) | — | — | — | — | — |
| Fd-3m (No. 227) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
Uses
Applications
Where C2Fe4 is used.
Metallurgical researchMaterials science studiesAlloy development
Reference
Frequently Asked Questions
Common questions about C2Fe4, answered from cross-validated data.
What is C2Fe4?
This compound is a metallic carbide phase composed of iron and carbon. It is primarily studied in the context of materials science and metallurgy, particularly regarding the phase transformations and microstructural evolution of iron-based alloys.
More questions
What is C2Fe4 used for?
C2Fe4 is used in metallurgical research, materials science studies, and alloy development.
What is the band gap of C2Fe4?
C2Fe4 is computed to be metallic (no band gap) in the reported DFT structures.
Is C2Fe4 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is C2Fe4 thermodynamically stable?
C2Fe4 has a lowest energy above hull of 0.060 eV/atom (metastable).
What is the crystal structure of C2Fe4?
The lowest-energy reported polymorph of C2Fe4 is orthorhombic symmetry, space group Pnnm (No. 58).
What is the density of C2Fe4?
The computed density of the ground-state structure of C2Fe4 is 7.21 g/cm³.
How many polymorphs of C2Fe4 are known?
44 structures of C2Fe4 are reported across 5 databases, spanning 15 distinct space groups.
What elements does C2Fe4 contain?
C2Fe4 contains C and Fe (2 elements).
Where does the data for C2Fe4 come from?
C2Fe4 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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