CrF4
Chromium tetrafluoride is a stable, semiconducting binary compound of chromium and fluorine known for its structural complexity.
About CrF4
Chromium tetrafluoride is a binary inorganic compound composed of chromium and fluorine. As a thermodynamically stable material located on the convex hull, it represents a robust phase within the chromium-fluorine system. Its electronic character is defined as semiconducting, making it a subject of interest for fundamental studies in transition metal halides. The compound is characterized by significant structural diversity, with numerous reported configurations across various databases, highlighting its complex coordination chemistry. These structural variations are essential for understanding the bonding environments and electronic states inherent to chromium fluorides.
Key Properties
Cross-validated computational properties for CrF4, aggregated across 5 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 CrF4. 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 CrF4, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 1.56 | 0.0000 | -6.068 | 3.09 |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0000 | -2.493 | — |
| — | — | 0.00 | 0.0031 | -2.614 | — |
| P42/mnm (No. 136) | tetragonal | 1.01 | 0.0061 | -6.062 | 3.46 |
| — | — | 0.00 | 0.0101 | -2.607 | — |
| — | — | 0.00 | 0.0157 | -2.602 | — |
| — | — | 0.00 | 0.0387 | -2.579 | — |
| — | — | 0.96 | 0.0735 | -2.544 | — |
| I4/mcm (No. 140) | tetragonal | 1.32 | 0.3495 | -5.719 | 2.74 |
| Cm (No. 8) | monoclinic | 0.33 | 0.4809 | -5.588 | 2.74 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 4.76 |
| Pm (No. 6) | monoclinic | — | — | — | 3.70 |
Applications
Where CrF4 is used.
Frequently Asked Questions
Common questions about CrF4, answered from cross-validated data.
What is CrF4?
Chromium tetrafluoride is a stable, semiconducting binary compound of chromium and fluorine known for its structural complexity.
What is CrF4 used for?
What is the band gap of CrF4?
Is CrF4 a metal, semiconductor, or insulator?
Is CrF4 thermodynamically stable?
What is the crystal structure of CrF4?
What is the density of CrF4?
How many polymorphs of CrF4 are known?
What elements does CrF4 contain?
Where does the data for CrF4 come from?
How It Compares
As a distinct chromium fluoride, this compound serves as a critical reference point for understanding the stability and electronic behavior of mid-valent transition metal halides. Its position on the convex hull distinguishes it as a stable phase, providing a benchmark for evaluating the properties of other chromium-based fluoride compounds.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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.
- 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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