Er4F4O12Se4
Er4F4O12Se4 is a wide-gap insulating inorganic compound that is thermodynamically stable and likely synthesizable for research purposes.
About Er4F4O12Se4
Er4F4O12Se4 is an insulating compound characterized by a wide electronic band gap. Its structural composition, involving erbium, fluorine, oxygen, and selenium, suggests a complex coordination environment that is of significant interest for fundamental materials research.
As a near-hull material, this compound is considered a promising candidate for experimental synthesis. Its existence across multiple structural databases highlights its stability and potential as a precursor or functional component in specialized inorganic chemistry applications.
Key Properties
Cross-validated computational properties for Er4F4O12Se4, 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.
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 Er4F4O12Se4, 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 | 4.30 | 0.0023 | -6.957 | 6.35 |
| P21/c (No. 14) | — | — | — | — | — |
| — | — | — | — | — | 6.34 |
| — | — | — | — | — | 6.34 |
Applications
Where Er4F4O12Se4 is used.
Frequently Asked Questions
Common questions about Er4F4O12Se4, answered from cross-validated data.
What is Er4F4O12Se4?
Er4F4O12Se4 is a wide-gap insulating inorganic compound that is thermodynamically stable and likely synthesizable for research purposes.
What is Er4F4O12Se4 used for?
What is the band gap of Er4F4O12Se4?
Is Er4F4O12Se4 a metal, semiconductor, or insulator?
Is Er4F4O12Se4 thermodynamically stable?
What is the crystal structure of Er4F4O12Se4?
What is the density of Er4F4O12Se4?
How many polymorphs of Er4F4O12Se4 are known?
What elements does Er4F4O12Se4 contain?
Where does the data for Er4F4O12Se4 come from?
How It Compares
As a unique inorganic compound, Er4F4O12Se4 occupies a distinct niche in materials science. Without direct structural siblings, it serves as a valuable reference point for understanding the interplay between rare-earth elements and chalcogen-oxyfluoride frameworks.
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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