Fe6P6
Fe6P6 has a DFT band gap of Metallic / not reported across 3 reported structures in 2 space groups; its reference structure is orthorhombic (Pnma (No. 62)). Cross-validated across 2 computational databases.
Key Properties
Cross-validated computational properties for Fe6P6, aggregated across 2 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 Fe6P6. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for Fe6P6, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for Fe6P6, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -7.540 | 6.37 |
| P-3m1 (No. 164) | trigonal | — | — | -6.999 | 5.71 |
| — | — | — | — | — | 4.35 |
| R-3m (No. 166) | trigonal | — | — | -7.035 | 5.24 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 6.19 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.20 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.11 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Fe6P6.
Frequently Asked Questions
Common questions about Fe6P6, answered from cross-validated data.
What is the band gap of Fe6P6?
The reported DFT structures of Fe6P6 show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
Is Fe6P6 a metal, semiconductor, or insulator?
What is the crystal structure of Fe6P6?
What is the density of Fe6P6?
How many polymorphs of Fe6P6 are known?
How is Fe6P6 synthesized?
What elements does Fe6P6 contain?
Where does the data for Fe6P6 come from?
Related Compounds
Other Transition-Metal Phosphide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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