YbF2
YbF2 is an insulating ytterbium fluoride compound that exhibits a wide electronic band gap and notable structural complexity.
About YbF2
YbF2 is an insulating fluoride compound that features a wide electronic band gap. It is characterized by its significant structural diversity, with numerous reported configurations across various materials databases, reflecting complex coordination environments for the ytterbium cation.
While it is an interesting subject for fundamental research into rare-earth halides, it is identified as being above the thermodynamic hull. This suggests that the compound may be metastable or unstable under standard conditions, requiring specific synthesis pathways to stabilize its structure.
Key Properties
Cross-validated computational properties for YbF2, 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 YbF2. 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 YbF2, 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. |
|---|---|---|---|---|---|
| — | — | 7.79 | 0.0000 | -4.539 | — |
| P42/mnm (No. 136) | tetragonal | 6.99 | 0.0000 | -4.386 | — |
| — | — | 7.83 | 0.0006 | -4.539 | — |
| — | — | 8.54 | 0.0467 | -4.493 | — |
| — | — | 7.31 | 0.0952 | -4.444 | — |
| — | — | 7.49 | 0.1050 | -4.434 | — |
| — | — | 7.19 | 0.1119 | -4.427 | — |
| — | — | 7.59 | 0.1143 | -4.425 | — |
| — | — | 7.43 | 0.1693 | -4.370 | — |
| — | — | 7.18 | 0.3246 | -4.215 | — |
| — | — | 5.17 | 0.3864 | -4.153 | — |
| P42/mnm (No. 136) | tetragonal | 6.73 | 0.5210 | -17.761 | 7.62 |
Applications
Where YbF2 is used.
Frequently Asked Questions
Common questions about YbF2, answered from cross-validated data.
What is YbF2?
YbF2 is an insulating ytterbium fluoride compound that exhibits a wide electronic band gap and notable structural complexity.
What is YbF2 used for?
What is the band gap of YbF2?
Is YbF2 a metal, semiconductor, or insulator?
Is YbF2 thermodynamically stable?
What is the crystal structure of YbF2?
How many polymorphs of YbF2 are known?
What elements does YbF2 contain?
Where does the data for YbF2 come from?
How It Compares
As a rare-earth fluoride, YbF2 occupies a unique niche in inorganic chemistry where its stability and structural properties are heavily influenced by the electronic configuration of the ytterbium ion. Unlike more robust and thermodynamically stable fluoride counterparts, this compound serves as a critical case study for understanding the limits of structural persistence in insulating halide systems.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze YbF2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →