CaMnF5
CaMnF5 is a thermodynamically stable, semiconducting fluoride compound composed of calcium, manganese, and fluorine.
About CaMnF5
CaMnF5 is a complex fluoride compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of calcium, manganese, and fluorine atoms.
The material is characterized by significant structural diversity, with multiple reported configurations across various databases. This structural flexibility makes it a subject of interest for researchers investigating the interplay between transition metal chemistry and fluoride-based lattice frameworks.
Key Properties
Cross-validated computational properties for CaMnF5, 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 CaMnF5, 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 | 2.56 | 0.0000 | -6.373 | 3.12 |
| P21/c (No. 14) | monoclinic | 1.56 | 0.0027 | -6.370 | 3.16 |
| P-1 (No. 2) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.19 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.08 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.01 |
| C2/c (No. 15) | Monoclinic | — | — | — | 2.97 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.12 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.15 |
Frequently Asked Questions
Common questions about CaMnF5, answered from cross-validated data.
What is CaMnF5?
CaMnF5 is a thermodynamically stable, semiconducting fluoride compound composed of calcium, manganese, and fluorine.
What is the band gap of CaMnF5?
Is CaMnF5 a metal, semiconductor, or insulator?
Is CaMnF5 thermodynamically stable?
What is the crystal structure of CaMnF5?
What is the density of CaMnF5?
How many polymorphs of CaMnF5 are known?
What elements does CaMnF5 contain?
Where does the data for CaMnF5 come from?
How It Compares
As a distinct fluoride phase, CaMnF5 occupies a unique position within the broader landscape of calcium-manganese-fluorine systems, serving as a stable reference point for understanding the synthesis and structural evolution of complex inorganic fluorides.
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.
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