CaCuF4
Calcium copper tetrafluoride is a crystalline inorganic compound composed of calcium, copper, and fluorine. It is primarily studied in solid-state chemistry and physics for its unique magnetic properties and structural characteristics.
CaCuF
Overview
Key Properties
Cross-validated computational properties for CaCuF4, aggregated across 4 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.
0.74 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
4 databases, 1 space group
Crystallography
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 | 0.74 | 0.0000 | -8.108 | 3.98 |
| I4/mcm (No. 140) | — | — | — | — | — |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 4.01 |
| I4/mcm (No. 140) | — | — | — | — | — |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 3.81 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 3.96 |
Uses
Applications
Where CaCuF4 is used.
Fundamental condensed matter researchMagnetic materials studySolid-state chemistry investigation
Reference
Frequently Asked Questions
Common questions about CaCuF4, answered from cross-validated data.
What is CaCuF4?
Calcium copper tetrafluoride is a crystalline inorganic compound composed of calcium, copper, and fluorine. It is primarily studied in solid-state chemistry and physics for its unique magnetic properties and structural characteristics.
More questions
What is CaCuF4 used for?
CaCuF4 is used in fundamental condensed matter research, magnetic materials study, and solid-state chemistry investigation.
What is the band gap of CaCuF4?
CaCuF4 has a DFT-computed band gap of 0.74 eV across 6 reported structures.
Is CaCuF4 a metal, semiconductor, or insulator?
With a band gap up to 0.74 eV it is a semiconductor.
Is CaCuF4 thermodynamically stable?
Yes — CaCuF4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CaCuF4?
The lowest-energy reported polymorph of CaCuF4 is tetragonal symmetry, space group I4/mcm (No. 140).
What is the density of CaCuF4?
The computed density of the ground-state structure of CaCuF4 is 3.98 g/cm³.
How many polymorphs of CaCuF4 are known?
6 structures of CaCuF4 are reported across 4 databases, spanning 1 distinct space group.
What elements does CaCuF4 contain?
CaCuF4 contains Ca, Cu, and F (3 elements).
Where does the data for CaCuF4 come from?
CaCuF4 data is cross-referenced from materials_project, jarvis, mpaloe, nomad.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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