B4Fe4
B4Fe4 is a thermodynamically stable, metallic iron boride compound characterized by its consistent appearance in structural databases.
About B4Fe4
B4Fe4 is a metallic iron boride compound that occupies a stable position on the convex hull, indicating significant thermodynamic stability. Its structural integrity is underscored by its presence across multiple independent databases, reflecting a well-documented arrangement of iron and boron atoms.
As a metallic phase, this compound is of interest for its electronic properties and potential role in complex boride systems. Its stability makes it a compelling subject for researchers investigating the fundamental interactions between transition metals and light elements in the solid state.
Key Properties
Cross-validated computational properties for B4Fe4, 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.
Reported Structures
Lowest-energy structures reported for B4Fe4, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -7.963 | 6.88 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0084 | -7.954 | 6.78 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0164 | -7.946 | 6.87 |
| P42/ncm (No. 138) | tetragonal | 0.00 | 0.3567 | -7.606 | 5.07 |
| Pm-3m (No. 221) | — | — | — | — | — |
| — | — | — | — | — | 5.68 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 1.69 |
Applications
Where B4Fe4 is used.
Frequently Asked Questions
Common questions about B4Fe4, answered from cross-validated data.
What is B4Fe4?
B4Fe4 is a thermodynamically stable, metallic iron boride compound characterized by its consistent appearance in structural databases.
What is B4Fe4 used for?
What is the band gap of B4Fe4?
Is B4Fe4 a metal, semiconductor, or insulator?
Is B4Fe4 thermodynamically stable?
What is the crystal structure of B4Fe4?
What is the density of B4Fe4?
How many polymorphs of B4Fe4 are known?
What elements does B4Fe4 contain?
Where does the data for B4Fe4 come from?
How It Compares
As a distinct iron-boron phase, B4Fe4 represents a specific stoichiometry within the broader family of binary borides. While many borides are studied for their hardness or magnetic properties, this compound is notable for its confirmed thermodynamic stability, serving as a reliable reference point for understanding the phase space of iron-rich boride materials.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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