Al4Ca8F28
This compound is a complex fluoride mineral phase containing aluminum and calcium. It is primarily studied in the context of geological mineralogy and synthetic fluoride material research.
AlCaF
Overview
Key Properties
Cross-validated computational properties for Al4Ca8F28, 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.
7.14 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.
0.004 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.
3
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Al4Ca8F28, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 7.14 | 0.0036 | -8.345 | 3.12 |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 2.63 |
Uses
Applications
Where Al4Ca8F28 is used.
Geological researchMaterials science studiesCrystal structure analysis
Reference
Frequently Asked Questions
Common questions about Al4Ca8F28, answered from cross-validated data.
What is Al4Ca8F28?
This compound is a complex fluoride mineral phase containing aluminum and calcium. It is primarily studied in the context of geological mineralogy and synthetic fluoride material research.
More questions
What is Al4Ca8F28 used for?
Al4Ca8F28 is used in geological research, materials science studies, and crystal structure analysis.
What is the band gap of Al4Ca8F28?
Al4Ca8F28 has a DFT-computed band gap of 7.14 eV across 3 reported structures.
Is Al4Ca8F28 a metal, semiconductor, or insulator?
With a wide band gap up to 7.14 eV it is an insulator / wide-band-gap material.
Is Al4Ca8F28 thermodynamically stable?
Al4Ca8F28 has a lowest energy above hull of 0.004 eV/atom (near hull (likely stable)).
What is the crystal structure of Al4Ca8F28?
The lowest-energy reported polymorph of Al4Ca8F28 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Al4Ca8F28?
The computed density of the ground-state structure of Al4Ca8F28 is 3.12 g/cm³.
How many polymorphs of Al4Ca8F28 are known?
3 structures of Al4Ca8F28 are reported across 3 databases, spanning 1 distinct space group.
What elements does Al4Ca8F28 contain?
Al4Ca8F28 contains Al, Ca, and F (3 elements).
Where does the data for Al4Ca8F28 come from?
Al4Ca8F28 data is cross-referenced from materials_project, aflow, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- 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).
Analyze Al4Ca8F28 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →