K3ErF6
K3ErF6 is a stable, insulating fluoride compound characterized by its structural robustness and wide-band-gap electronic properties.
About K3ErF6
K3ErF6 is a complex fluoride compound that exhibits a wide-band-gap insulating electronic character. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration within its chemical system, supported by a significant body of structural data across multiple databases.
This material is of interest for its potential utility in specialized optical or electronic applications where stable, insulating fluoride frameworks are required. Its structural reliability makes it a notable subject for researchers investigating rare-earth fluoride systems.
Key Properties
Cross-validated computational properties for K3ErF6, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of K3ErF6. 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 K3ErF6, 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 | 7.47 | 0.0000 | -5.555 | 3.65 |
| — | — | 6.83 | 0.0020 | -3.576 | — |
| P21/c (No. 14) | monoclinic | 6.62 | 0.0073 | -3.547 | — |
| Fm-3m (No. 225) | cubic | 5.91 | 0.0644 | -5.491 | 3.19 |
| — | — | 6.47 | 0.0892 | -3.488 | — |
| I4/mmm (No. 139) | tetragonal | 5.21 | 0.1016 | -5.454 | 2.91 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.53 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.46 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.19 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.58 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 2.98 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 2.98 |
Applications
Where K3ErF6 is used.
Frequently Asked Questions
Common questions about K3ErF6, answered from cross-validated data.
What is K3ErF6?
K3ErF6 is a stable, insulating fluoride compound characterized by its structural robustness and wide-band-gap electronic properties.
What is K3ErF6 used for?
What is the band gap of K3ErF6?
Is K3ErF6 a metal, semiconductor, or insulator?
Is K3ErF6 thermodynamically stable?
What is the crystal structure of K3ErF6?
What is the density of K3ErF6?
How many polymorphs of K3ErF6 are known?
What elements does K3ErF6 contain?
Where does the data for K3ErF6 come from?
How It Compares
As a thermodynamically stable fluoride, K3ErF6 serves as a foundational example of how rare-earth elements integrate into stable alkali-metal fluoride lattices, providing a benchmark for structural integrity within its class.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- 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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