CaCr2F10
CaCr2F10 is a semiconducting fluoride compound that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
About CaCr2F10
CaCr2F10 is a complex fluoride compound characterized by its semiconducting electronic nature. Its structural profile, supported by multiple entries across various materials databases, highlights it as a material of significant interest for researchers investigating novel inorganic frameworks.
As a near-hull material, it sits in a favorable thermodynamic position that suggests it is likely synthesizable under appropriate experimental conditions. This stability makes it a compelling candidate for further exploration in materials science research.
Key Properties
Cross-validated computational properties for CaCr2F10, 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.
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 CaCr2F10. 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 CaCr2F10, 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 (No. 5) | monoclinic | 2.41 | 0.0103 | -6.129 | 2.90 |
| C2 (No. 5) | monoclinic | 0.01 | 0.0272 | -2.881 | — |
| C2 (No. 5) | monoclinic | — | — | — | 2.75 |
| C2 (No. 5) | monoclinic | — | — | — | 2.84 |
| C2 (No. 5) | monoclinic | — | — | — | 2.94 |
| C2 (No. 5) | monoclinic | — | — | 0.000 | — |
Applications
Where CaCr2F10 is used.
Frequently Asked Questions
Common questions about CaCr2F10, answered from cross-validated data.
What is CaCr2F10?
CaCr2F10 is a semiconducting fluoride compound that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
What is CaCr2F10 used for?
What is the band gap of CaCr2F10?
Is CaCr2F10 a metal, semiconductor, or insulator?
Is CaCr2F10 thermodynamically stable?
What is the crystal structure of CaCr2F10?
What is the density of CaCr2F10?
How many polymorphs of CaCr2F10 are known?
What elements does CaCr2F10 contain?
Where does the data for CaCr2F10 come from?
How It Compares
As a unique fluoride phase, CaCr2F10 represents a distinct structural arrangement within the broader landscape of calcium-chromium fluorides, serving as a specialized subject for studies on semiconducting inorganic 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)
- 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)
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