FeSbSe
FeSbSe has a DFT band gap of 0.62 eV across 3 reported structures in 1 space group; its lowest-energy polymorph is monoclinic (P21/c (No. 14)). Cross-validated across 3 computational databases.
Overview
Key Properties
Cross-validated computational properties for FeSbSe, 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.
0.62 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.
3
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for FeSbSe, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.62 | 0.0000 | -5.858 | 7.91 |
| — | — | — | — | — | — |
| P21/c (No. 14) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about FeSbSe, answered from cross-validated data.
What is the band gap of FeSbSe?
FeSbSe has a DFT-computed band gap of 0.62 eV across 3 reported structures.
More questions
Is FeSbSe a metal, semiconductor, or insulator?
With a band gap up to 0.62 eV it is a semiconductor.
Is FeSbSe thermodynamically stable?
Yes — FeSbSe sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of FeSbSe?
The lowest-energy reported polymorph of FeSbSe is monoclinic symmetry, space group P21/c (No. 14).
What is the density of FeSbSe?
The computed density of the ground-state structure of FeSbSe is 7.91 g/cm³.
How many polymorphs of FeSbSe are known?
3 structures of FeSbSe are reported across 3 databases, spanning 1 distinct space group.
What elements does FeSbSe contain?
FeSbSe contains Fe, Sb, and Se (3 elements).
Where does the data for FeSbSe come from?
FeSbSe data is cross-referenced from materials_project, alexandria, jarvis.
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Related Compounds
Other Bismuth Chalcogenide Thermoelectrics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- alexandria — Data from alexandria.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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