CaFeF4
CaFeF4 is a metastable semiconducting fluoride compound of interest for its structural diversity in materials science research.
About CaFeF4
CaFeF4 is a complex fluoride compound characterized by its semiconducting electronic nature. As a metastable material, it represents a unique phase that offers researchers distinct insights into the structural chemistry of calcium-iron-fluorine systems.
Its existence across multiple reported structures highlights its versatility and the interest it generates within experimental and computational materials science. This compound serves as a valuable subject for studying phase stability and electronic properties in non-equilibrium fluoride frameworks.
Key Properties
Cross-validated computational properties for CaFeF4, 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 CaFeF4. 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 CaFeF4, 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. |
|---|---|---|---|---|---|
| Ima2 (No. 46) | orthorhombic | 0.03 | 0.0385 | -3.053 | — |
| — | — | 1.93 | 0.0547 | -3.151 | — |
| I4/mcm (No. 140) | tetragonal | 2.85 | 0.0558 | -6.373 | 3.50 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 3.66 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 3.71 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 3.50 |
Applications
Where CaFeF4 is used.
Frequently Asked Questions
Common questions about CaFeF4, answered from cross-validated data.
What is CaFeF4?
CaFeF4 is a metastable semiconducting fluoride compound of interest for its structural diversity in materials science research.
What is CaFeF4 used for?
What is the band gap of CaFeF4?
Is CaFeF4 a metal, semiconductor, or insulator?
Is CaFeF4 thermodynamically stable?
What is the crystal structure of CaFeF4?
What is the density of CaFeF4?
How many polymorphs of CaFeF4 are known?
What elements does CaFeF4 contain?
Where does the data for CaFeF4 come from?
How It Compares
As a specialized fluoride, CaFeF4 occupies a unique position in materials research, serving as a distinct example of a metastable semiconducting framework that challenges conventional stability paradigms in inorganic chemistry.
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)
- 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)
- 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.
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