Fe1P4
Fe1P4 has a DFT band gap of 0.80–1.07 eV across 6 reported structures in 5 space groups; its lowest-energy polymorph is monoclinic (C2/c (No. 15)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Fe1P4, 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.
0.80–1.07 eV
Range across DFT structures
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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
2 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe1P4, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.80 | 0.0000 | -6.396 | 4.14 |
| P21/c (No. 14) | monoclinic | 1.07 | 0.0057 | -6.391 | 4.17 |
| C2221 (No. 20) | orthorhombic | 0.83 | 0.0282 | -6.368 | 4.26 |
| Im-3m (No. 229) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Fe1P4, answered from cross-validated data.
What is the band gap of Fe1P4?
Fe1P4 has a DFT-computed band gap of 0.80–1.07 eV across 6 reported structures.
More questions
Is Fe1P4 a metal, semiconductor, or insulator?
With a band gap up to 1.07 eV it is a semiconductor.
Is Fe1P4 thermodynamically stable?
Yes — Fe1P4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Fe1P4?
The lowest-energy reported polymorph of Fe1P4 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of Fe1P4?
The computed density of the ground-state structure of Fe1P4 is 4.14 g/cm³.
How many polymorphs of Fe1P4 are known?
6 structures of Fe1P4 are reported across 2 databases, spanning 5 distinct space groups.
What elements does Fe1P4 contain?
Fe1P4 contains Fe and P (2 elements).
Where does the data for Fe1P4 come from?
Fe1P4 data is cross-referenced from materials_project, aflow.
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).
Analyze Fe1P4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →