CaCr2F12
CaCr2F12 is a stable semiconducting fluoride compound that exists in a well-defined crystalline state.
About CaCr2F12
CaCr2F12 is a complex fluoride compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline arrangement within its chemical system.
Its structural integrity is supported by multiple reported configurations across various databases. This stability makes it an intriguing candidate for fundamental research into the behavior of transition metal fluorides in solid-state applications.
Key Properties
Cross-validated computational properties for CaCr2F12, 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 CaCr2F12. 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 CaCr2F12, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.56 | 0.0000 | -5.671 | 3.02 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0000 | -2.676 | — |
| P-1 (No. 2) | triclinic | 0.00 | 1.0919 | -4.579 | 2.51 |
| P-1 (No. 2) | triclinic | — | — | — | 2.68 |
| P-1 (No. 2) | triclinic | — | — | — | 2.58 |
| P-1 (No. 2) | triclinic | — | — | — | 2.51 |
Applications
Where CaCr2F12 is used.
Frequently Asked Questions
Common questions about CaCr2F12, answered from cross-validated data.
What is CaCr2F12?
CaCr2F12 is a stable semiconducting fluoride compound that exists in a well-defined crystalline state.
What is CaCr2F12 used for?
What is the band gap of CaCr2F12?
Is CaCr2F12 a metal, semiconductor, or insulator?
Is CaCr2F12 thermodynamically stable?
What is the crystal structure of CaCr2F12?
What is the density of CaCr2F12?
How many polymorphs of CaCr2F12 are known?
What elements does CaCr2F12 contain?
Where does the data for CaCr2F12 come from?
How It Compares
As a thermodynamically stable semiconducting fluoride, CaCr2F12 serves as a foundational reference point for understanding the structural diversity and electronic potential of calcium-chromium-fluorine systems.
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.
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