CaMnF6
CaMnF6 is a stable, wide-gap insulating fluoride compound that exhibits diverse structural forms.
About CaMnF6
CaMnF6 is a complex fluoride compound characterized by its insulating electronic nature and robust thermodynamic stability. As a member of the broader family of metal fluorides, it sits securely on the convex hull, indicating a highly stable atomic arrangement that resists decomposition under standard conditions.
Its structural versatility is highlighted by multiple reported configurations across various databases, making it a subject of interest for researchers studying coordination chemistry and solid-state physics. The material's wide-gap electronic profile suggests potential utility in applications requiring stable dielectric or optical properties.
Key Properties
Cross-validated computational properties for CaMnF6, 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.
Reported Structures
Lowest-energy structures reported for CaMnF6, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 3.21 | 0.0000 | -6.030 | 3.12 |
| R-3 (No. 148) | Trigonal | — | — | — | 2.74 |
| R-3 (No. 148) | Trigonal | — | — | — | 2.92 |
| R-3 (No. 148) | Trigonal | — | — | — | 2.83 |
| R-3 (No. 148) | — | — | — | — | — |
Applications
Where CaMnF6 is used.
Frequently Asked Questions
Common questions about CaMnF6, answered from cross-validated data.
What is CaMnF6?
CaMnF6 is a stable, wide-gap insulating fluoride compound that exhibits diverse structural forms.
What is CaMnF6 used for?
What is the band gap of CaMnF6?
Is CaMnF6 a metal, semiconductor, or insulator?
Is CaMnF6 thermodynamically stable?
What is the crystal structure of CaMnF6?
What is the density of CaMnF6?
How many polymorphs of CaMnF6 are known?
What elements does CaMnF6 contain?
Where does the data for CaMnF6 come from?
How It Compares
As a thermodynamically stable fluoride, CaMnF6 serves as an important reference point for understanding the structural diversity of ternary metal fluorides. While it lacks direct structural siblings in this specific dataset, it exemplifies the stability trends observed in complex fluorinated lattices, providing a baseline for investigating how calcium and manganese ions influence the overall electronic behavior of such insulating frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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