Fe3C
Cementite · Iron carbide
Cementite is a hard, brittle intermetallic compound of iron and carbon that forms a critical structural component in steel and cast iron. It significantly influences the mechanical properties of ferrous alloys, contributing to their overall hardness and wear resistance.
Key Properties
Cross-validated computational properties for Cementite, aggregated across 4 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 Fe3C, 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. |
|---|---|---|---|---|---|
| P6322 (No. 182) | hexagonal | 0.00 | 0.0564 | -8.604 | 7.34 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0567 | -8.604 | 7.83 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1243 | -8.536 | 7.21 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1606 | -8.500 | 7.83 |
| I-42m (No. 121) | tetragonal | 0.00 | 0.1607 | -8.500 | 7.99 |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.2776 | -8.383 | 7.19 |
| Pnma (No. 62) | orthorhombic | 0.16 | 4.3270 | -4.333 | 0.34 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | Orthorhombic | — | — | — | 7.70 |
| P1 (No. 1) | Triclinic | — | — | — | 6.16 |
| P6322 (No. 182) | — | — | — | — | — |
| Pm (No. 6) | Monoclinic | — | — | — | 4.47 |
Applications
Where Cementite is used.
Frequently Asked Questions
Common questions about Cementite, answered from cross-validated data.
What is Fe3C?
Cementite is a hard, brittle intermetallic compound of iron and carbon that forms a critical structural component in steel and cast iron. It significantly influences the mechanical properties of ferrous alloys, contributing to their overall hardness and wear resistance.
What is Fe3C used for?
What is the band gap of Fe3C?
Is Fe3C a metal, semiconductor, or insulator?
Is Fe3C thermodynamically stable?
What is the crystal structure of Fe3C?
What is the density of Fe3C?
How many polymorphs of Fe3C are known?
What elements does Fe3C contain?
Where does the data for Fe3C come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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