Fe4Se8
Fe4Se8 has a DFT band gap of 0.02–0.37 eV across 11 reported structures in 4 space groups; its lowest-energy polymorph is orthorhombic (Pnnm (No. 58)). Cross-validated across 3 computational databases.
Overview
Key Properties
Cross-validated computational properties for Fe4Se8, aggregated across 3 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.
0.02–0.37 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
11
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe4Se8, 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. |
|---|---|---|---|---|---|
| Pnnm (No. 58) | orthorhombic | 0.37 | 0.0000 | -5.824 | 7.21 |
| Pa-3 (No. 205) | cubic | 0.02 | 0.0320 | -5.792 | 7.41 |
| Pa-3 (No. 205) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| Pa-3 (No. 205) | — | — | — | — | — |
| — | — | — | — | — | 4.59 |
| Pnma (No. 62) | — | — | — | — | — |
| Pa-3 (No. 205) | — | — | — | — | — |
| — | — | — | — | — | 4.64 |
| — | — | — | — | — | 6.86 |
| — | — | — | — | — | 7.37 |
Reference
Frequently Asked Questions
Common questions about Fe4Se8, answered from cross-validated data.
What is the band gap of Fe4Se8?
Fe4Se8 has a DFT-computed band gap of 0.02–0.37 eV across 11 reported structures.
More questions
Is Fe4Se8 a metal, semiconductor, or insulator?
With a band gap up to 0.37 eV it is a semiconductor.
Is Fe4Se8 thermodynamically stable?
Yes — Fe4Se8 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Fe4Se8?
The lowest-energy reported polymorph of Fe4Se8 is orthorhombic symmetry, space group Pnnm (No. 58).
What is the density of Fe4Se8?
The computed density of the ground-state structure of Fe4Se8 is 7.21 g/cm³.
How many polymorphs of Fe4Se8 are known?
11 structures of Fe4Se8 are reported across 3 databases, spanning 4 distinct space groups.
What elements does Fe4Se8 contain?
Fe4Se8 contains Fe and Se (2 elements).
Where does the data for Fe4Se8 come from?
Fe4Se8 data is cross-referenced from materials_project, aflow, omat24.
Explore
Related Compounds
Other Iron-Based Superconductors 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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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