CaCuF4
CaCuF4 is a thermodynamically stable semiconducting fluoride compound used in fundamental materials research.
About CaCuF4
CaCuF4 is a thermodynamically stable inorganic compound characterized by its semiconducting electronic nature. As a member of the fluoride family, it exhibits a robust structural framework that has been verified across multiple independent material databases.
Its stability on the convex hull makes it a significant subject for researchers investigating the interplay between transition metals and fluorine anions. The compound serves as a valuable model for understanding electronic behavior in complex fluoride systems.
Key Properties
Cross-validated computational properties for CaCuF4, aggregated across 6 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 CaCuF4. 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 CaCuF4, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 0.96 | 0.0000 | -2.913 | — |
| I4/mcm (No. 140) | tetragonal | 0.75 | 0.0000 | -5.334 | 3.98 |
| — | — | 0.00 | 0.0226 | -2.952 | — |
| — | — | 0.00 | 0.0838 | -2.891 | — |
| I4/mcm (No. 140) | tetragonal | — | — | — | 3.81 |
| I4/mcm (No. 140) | tetragonal | — | — | — | — |
| I4/mcm (No. 140) | tetragonal | — | — | — | 4.00 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 3.96 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 4.01 |
Applications
Where CaCuF4 is used.
Frequently Asked Questions
Common questions about CaCuF4, answered from cross-validated data.
What is CaCuF4?
CaCuF4 is a thermodynamically stable semiconducting fluoride compound used in fundamental materials research.
What is CaCuF4 used for?
What is the band gap of CaCuF4?
Is CaCuF4 a metal, semiconductor, or insulator?
Is CaCuF4 thermodynamically stable?
What is the crystal structure of CaCuF4?
How many polymorphs of CaCuF4 are known?
What elements does CaCuF4 contain?
Where does the data for CaCuF4 come from?
How It Compares
As a distinct fluoride compound, CaCuF4 occupies a unique position in materials science research. While many fluoride systems are insulating, its semiconducting character distinguishes it from more traditional ionic fluorides, providing a specialized platform for studying electronic transport in metal-fluorine lattices.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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