Fe1O3Se1
Fe1O3Se1 has a DFT band gap of 0.32–0.68 eV across 6 reported structures in 4 space groups; its lowest-energy polymorph is monoclinic (P21/c (No. 14)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Fe1O3Se1, 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.
0.32–0.68 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.
0.083 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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe1O3Se1, 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 | 0.68 | 0.0828 | -6.027 | 3.76 |
| P21/c (No. 14) | monoclinic | 0.32 | 0.0951 | -6.239 | 4.01 |
| I-42d (No. 122) | tetragonal | 0.00 | 0.1068 | -6.227 | 3.59 |
| No. 0 | unknown | — | — | — | 0.76 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Fe1O3Se1, answered from cross-validated data.
What is the band gap of Fe1O3Se1?
Fe1O3Se1 has a DFT-computed band gap of 0.32–0.68 eV across 6 reported structures.
More questions
Is Fe1O3Se1 a metal, semiconductor, or insulator?
With a band gap up to 0.68 eV it is a semiconductor.
Is Fe1O3Se1 thermodynamically stable?
Fe1O3Se1 has a lowest energy above hull of 0.083 eV/atom (metastable).
What is the crystal structure of Fe1O3Se1?
The lowest-energy reported polymorph of Fe1O3Se1 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of Fe1O3Se1?
The computed density of the ground-state structure of Fe1O3Se1 is 3.76 g/cm³.
How many polymorphs of Fe1O3Se1 are known?
6 structures of Fe1O3Se1 are reported across 3 databases, spanning 4 distinct space groups.
What elements does Fe1O3Se1 contain?
Fe1O3Se1 contains Fe, O, and Se (3 elements).
Where does the data for Fe1O3Se1 come from?
Fe1O3Se1 data is cross-referenced from materials_project, cod, aflow.
Explore
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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