CrFe
CrFe is a metallic, metastable binary compound formed from chromium and iron that is widely studied for its structural properties.
About CrFe
CrFe is a metallic binary compound composed of chromium and iron. As a metastable phase, it represents a unique configuration of these transition metals that is frequently studied in the context of alloy physics and phase stability investigations.
Because of its metallic nature and the prevalence of its constituent elements, this compound is a subject of extensive structural analysis. It serves as a critical reference point for understanding how iron and chromium interact at the atomic level across a wide array of experimental and theoretical structural models.
Key Properties
Cross-validated computational properties for CrFe, 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.
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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CrFe. 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.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for CrFe, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0928 | -8.969 | 7.85 |
| Cmme (No. 67) | Orthorhombic | — | — | — | 5.80 |
| Pbcm (No. 57) | Orthorhombic | — | — | — | 6.37 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.17 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 6.70 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 6.72 |
| — | — | — | — | — | 8.18 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.92 |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.41 |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.85 |
| P2/m (No. 10) | Monoclinic | — | — | — | 4.91 |
| Pbcm (No. 57) | Orthorhombic | — | — | — | 5.94 |
Applications
Where CrFe is used.
Frequently Asked Questions
Common questions about CrFe, answered from cross-validated data.
What is CrFe?
CrFe is a metallic, metastable binary compound formed from chromium and iron that is widely studied for its structural properties.
What is CrFe used for?
What is the band gap of CrFe?
Is CrFe a metal, semiconductor, or insulator?
Is CrFe thermodynamically stable?
What is the crystal structure of CrFe?
What is the density of CrFe?
How many polymorphs of CrFe are known?
What elements does CrFe contain?
Where does the data for CrFe come from?
How It Compares
As a binary transition metal system, CrFe serves as a fundamental model for studying the interplay between chromium and iron, providing essential insights into the phase behavior of metallic alloys without the complexity of additional alloying elements.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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