LiFeF3
LiFeF3 is a stable, wide-gap insulating fluoride compound that is frequently documented in structural databases.
About LiFeF3
LiFeF3 is a fluoride-based compound characterized by its wide-gap insulating electronic profile. Its structural configuration places it in a favorable thermodynamic position, suggesting it is a viable candidate for synthesis and experimental investigation.
With a significant number of structures documented across major materials databases, this compound serves as a valuable reference point for researchers studying transition metal fluorides. Its stability and insulating nature make it a compelling subject for exploring fundamental solid-state chemistry.
Key Properties
Cross-validated computational properties for LiFeF3, 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 LiFeF3. 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 LiFeF3, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.01 | 0.0175 | -2.468 | — |
| Cmc21 (No. 36) | orthorhombic | 3.28 | 0.0229 | -6.021 | 3.40 |
| Cc (No. 9) | monoclinic | 3.59 | 0.0240 | -6.020 | 3.52 |
| Pccn (No. 56) | orthorhombic | 3.48 | 0.0284 | -6.016 | 3.45 |
| P21 (No. 4) | monoclinic | 0.21 | 0.0290 | -2.456 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0291 | -2.456 | — |
| P1 (No. 1) | triclinic | 0.40 | 0.0296 | -2.456 | — |
| P6322 (No. 182) | hexagonal | 0.00 | 0.0307 | -2.455 | — |
| P21/m (No. 11) | monoclinic | 3.41 | 0.0317 | -6.013 | 3.39 |
| Pbcm (No. 57) | orthorhombic | 0.01 | 0.0335 | -6.011 | 3.40 |
| C2221 (No. 20) | orthorhombic | 3.72 | 0.0359 | -6.008 | 3.65 |
| R3 (No. 146) | trigonal | 3.27 | 0.0363 | -6.008 | 3.48 |
Applications
Where LiFeF3 is used.
Frequently Asked Questions
Common questions about LiFeF3, answered from cross-validated data.
What is LiFeF3?
LiFeF3 is a stable, wide-gap insulating fluoride compound that is frequently documented in structural databases.
What is LiFeF3 used for?
What is the band gap of LiFeF3?
Is LiFeF3 a metal, semiconductor, or insulator?
Is LiFeF3 thermodynamically stable?
What is the crystal structure of LiFeF3?
What is the density of LiFeF3?
How many polymorphs of LiFeF3 are known?
What elements does LiFeF3 contain?
Where does the data for LiFeF3 come from?
How It Compares
As a distinct fluoride material, LiFeF3 occupies a unique space in materials science, serving as a foundational example of a near-hull stable insulating compound within its chemical family.
Data sources & attribution
- 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)
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