Fe3Se4
Fe3Se4 is a metastable, metallic iron-selenide compound that serves as a structurally diverse member of the iron-based chalcogenide material class.
About Fe3Se4
Fe3Se4 is a metallic iron-selenide compound characterized by its metastable nature and significant structural complexity. As a member of the iron-based chalcogenide family, it represents an intriguing phase space for researchers investigating the interplay between magnetism and electronic conductivity in transition metal systems.
With a high degree of data richness across multiple crystallographic databases, this compound serves as a critical reference point for understanding phase stability in iron-chalcogen systems. Its metallic character distinguishes it from insulating or semiconducting counterparts, making it a subject of interest for fundamental studies in condensed matter physics.
Key Properties
Cross-validated computational properties for Fe3Se4, 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 Fe3Se4, 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/m (No. 12) | monoclinic | 0.00 | 0.0795 | -6.125 | 7.00 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.1728 | -6.032 | 6.49 |
| P-1 (No. 2) | triclinic | 0.00 | 0.5069 | -5.698 | 7.32 |
| P-3m1 (No. 164) | — | — | — | — | — |
| P-3m1 (No. 164) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.00 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 6.32 |
| — | — | — | — | — | 6.57 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.77 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 6.30 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 6.49 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.32 |
Applications
Where Fe3Se4 is used.
Frequently Asked Questions
Common questions about Fe3Se4, answered from cross-validated data.
What is Fe3Se4?
Fe3Se4 is a metastable, metallic iron-selenide compound that serves as a structurally diverse member of the iron-based chalcogenide material class.
What is Fe3Se4 used for?
What is the band gap of Fe3Se4?
Is Fe3Se4 a metal, semiconductor, or insulator?
Is Fe3Se4 thermodynamically stable?
What is the crystal structure of Fe3Se4?
What is the density of Fe3Se4?
How many polymorphs of Fe3Se4 are known?
What elements does Fe3Se4 contain?
Where does the data for Fe3Se4 come from?
How It Compares
Within the iron-based superconductors class.
Within the broader class of iron-based superconductors and chalcogenides, Fe3Se4 occupies a distinct position compared to the widely studied FeSe. While FeSe is renowned for its superconducting properties, Fe3Se4 exhibits a more complex, metastable stoichiometry that highlights the diversity of iron-selenium bonding arrangements compared to the simpler binary phases like FeSe2 or the pnictide-based FeAs2.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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