FeSe2
Ferroselite · Iron diselenide
Ferroselite is a stable, semiconducting iron-based mineral that serves as a fundamental reference material for studying iron-chalcogenide systems.
About Ferroselite
Ferroselite is a thermodynamically stable iron-based compound that crystallizes in a distinct structural arrangement. As a semiconductor, it represents a key member of the iron-chalcogenide family, offering unique electronic properties that contrast with the metallic behavior found in many related superconducting materials. Its stability on the convex hull makes it a significant subject for structural analysis and materials design.
With extensive structural data available across multiple databases, this compound serves as a critical reference point for researchers studying iron-based systems. Its role extends beyond simple stoichiometry, providing insights into the bonding and electronic environments that dictate the behavior of iron-chalcogenide and iron-pnictide materials in various technological contexts.
Key Properties
Cross-validated computational properties for Ferroselite, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of FeSe2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for FeSe2, 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. |
|---|---|---|---|---|---|
| — | — | 0.39 | 0.0000 | -0.359 | — |
| Pnnm (No. 58) | orthorhombic | 0.37 | 0.0000 | -5.824 | 7.21 |
| Pnnm (No. 58) | orthorhombic | 0.33 | 0.0000 | -0.387 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.0142 | -0.373 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.0143 | -0.373 | — |
| — | — | 0.00 | 0.0277 | -0.331 | — |
| — | — | 0.00 | 0.0281 | -0.331 | — |
| Pa-3 (No. 205) | cubic | 0.02 | 0.0320 | -5.792 | 7.41 |
| — | — | 0.00 | 0.1190 | -0.240 | — |
| — | — | 0.00 | 0.1386 | -0.220 | — |
| — | — | 0.00 | 0.1393 | -0.219 | — |
| — | — | 0.00 | 0.1394 | -0.219 | — |
Applications
Where Ferroselite is used.
Frequently Asked Questions
Common questions about Ferroselite, answered from cross-validated data.
What is FeSe2?
Ferroselite is a stable, semiconducting iron-based mineral that serves as a fundamental reference material for studying iron-chalcogenide systems.
What is FeSe2 used for?
What is the band gap of FeSe2?
Is FeSe2 a metal, semiconductor, or insulator?
Is FeSe2 thermodynamically stable?
What is the crystal structure of FeSe2?
What is the density of FeSe2?
How many polymorphs of FeSe2 are known?
What elements does FeSe2 contain?
Where does the data for FeSe2 come from?
How It Compares
Within the iron-based superconductors class.
Unlike the well-known superconductor FeSe, which exhibits metallic behavior, FeSe2 is characterized as a semiconductor. While many members of this class, such as FeAs2 or FeTe2, are heavily investigated for their potential in electronic and magnetic applications, FeSe2 stands out for its thermodynamic stability, providing a robust structural framework that differs from the more complex, often unstable phases found in the broader iron-based superconductor family.
Related Compounds
Other Iron-Based Superconductors in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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