Al2Ca2F10
This compound is a complex fluoride material containing aluminum and calcium. It is primarily studied in the context of materials science research regarding inorganic fluoride structures and potential solid-state applications.
AlCaF
Overview
Key Properties
Cross-validated computational properties for Al2Ca2F10, 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.
7.15 eV
Range across DFT structures
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.
0.009 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
4 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Al2Ca2F10, 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 | 7.15 | 0.0085 | -8.210 | 2.94 |
| P21/c (No. 14) | monoclinic | 7.13 | 0.0108 | -8.208 | 2.99 |
| No. 0 | unknown | — | — | — | 0.74 |
| C2/c (No. 15) | — | — | — | — | — |
| — | — | — | — | — | 2.38 |
Uses
Applications
Where Al2Ca2F10 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Al2Ca2F10, answered from cross-validated data.
What is Al2Ca2F10?
This compound is a complex fluoride material containing aluminum and calcium. It is primarily studied in the context of materials science research regarding inorganic fluoride structures and potential solid-state applications.
More questions
What is Al2Ca2F10 used for?
Al2Ca2F10 is used in materials science research and solid-state chemistry studies.
What is the band gap of Al2Ca2F10?
Al2Ca2F10 has a DFT-computed band gap of 7.15 eV across 5 reported structures.
Is Al2Ca2F10 a metal, semiconductor, or insulator?
With a wide band gap up to 7.15 eV it is an insulator / wide-band-gap material.
Is Al2Ca2F10 thermodynamically stable?
Al2Ca2F10 has a lowest energy above hull of 0.009 eV/atom (near hull (likely stable)).
What is the crystal structure of Al2Ca2F10?
The lowest-energy reported polymorph of Al2Ca2F10 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of Al2Ca2F10?
The computed density of the ground-state structure of Al2Ca2F10 is 2.94 g/cm³.
How many polymorphs of Al2Ca2F10 are known?
5 structures of Al2Ca2F10 are reported across 4 databases, spanning 3 distinct space groups.
What elements does Al2Ca2F10 contain?
Al2Ca2F10 contains Al, Ca, and F (3 elements).
Where does the data for Al2Ca2F10 come from?
Al2Ca2F10 data is cross-referenced from materials_project, cod, aflow, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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