Fe4P2
Fe4P2 has a DFT band gap of Metallic / not reported across 25 reported structures in 9 space groups; its lowest-energy polymorph is hexagonal (P-62m (No. 189)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Fe4P2, 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.
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.
0.000 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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
25
4 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe4P2, 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-62m (No. 189) | hexagonal | 0.00 | 0.0000 | -7.909 | 7.23 |
| Fd-3m (No. 227) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| I41/amd (No. 141) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Fe4P2, answered from cross-validated data.
What is the band gap of Fe4P2?
Fe4P2 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Fe4P2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Fe4P2 thermodynamically stable?
Yes — Fe4P2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Fe4P2?
The lowest-energy reported polymorph of Fe4P2 is hexagonal symmetry, space group P-62m (No. 189).
What is the density of Fe4P2?
The computed density of the ground-state structure of Fe4P2 is 7.23 g/cm³.
How many polymorphs of Fe4P2 are known?
25 structures of Fe4P2 are reported across 4 databases, spanning 9 distinct space groups.
What elements does Fe4P2 contain?
Fe4P2 contains Fe and P (2 elements).
Where does the data for Fe4P2 come from?
Fe4P2 data is cross-referenced from materials_project, aflow, nomad, omat24.
Explore
Related Compounds
Other Transition-Metal Phosphide Catalysts in the database.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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