Al4Ba4F20
This compound is a complex fluoride material containing aluminum and barium. It is primarily studied for its structural properties in solid-state chemistry and potential utility in specialized optical or electronic materials.
AlBaF
Overview
Key Properties
Cross-validated computational properties for Al4Ba4F20, 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.
7.07–7.29 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
8
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Al4Ba4F20, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 7.29 | 0.0000 | -6.220 | 4.57 |
| P21/c (No. 14) | monoclinic | 7.07 | 0.0049 | -6.215 | 4.29 |
| P21 (No. 4) | monoclinic | 7.20 | 0.0085 | -6.212 | 4.58 |
| P1 (No. 1) | triclinic | 7.13 | 0.0094 | -6.211 | 4.37 |
| P212121 (No. 19) | — | — | — | — | — |
| P212121 (No. 19) | — | — | — | — | — |
| P21 (No. 4) | — | — | — | — | — |
| — | — | — | — | — | 2.69 |
Uses
Applications
Where Al4Ba4F20 is used.
Materials science researchSolid-state chemistry studiesOptical material development
Reference
Frequently Asked Questions
Common questions about Al4Ba4F20, answered from cross-validated data.
What is Al4Ba4F20?
This compound is a complex fluoride material containing aluminum and barium. It is primarily studied for its structural properties in solid-state chemistry and potential utility in specialized optical or electronic materials.
What is Al4Ba4F20 used for?
Al4Ba4F20 is used in materials science research, solid-state chemistry studies, and optical material development.
What is the band gap of Al4Ba4F20?
Al4Ba4F20 has a DFT-computed band gap of 7.07–7.29 eV across 8 reported structures.
Is Al4Ba4F20 a metal, semiconductor, or insulator?
With a wide band gap up to 7.29 eV it is an insulator / wide-band-gap material.
Is Al4Ba4F20 thermodynamically stable?
Yes — Al4Ba4F20 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Al4Ba4F20?
The lowest-energy reported polymorph of Al4Ba4F20 is orthorhombic symmetry, space group P212121 (No. 19).
What is the density of Al4Ba4F20?
The computed density of the ground-state structure of Al4Ba4F20 is 4.57 g/cm³.
How many polymorphs of Al4Ba4F20 are known?
8 structures of Al4Ba4F20 are reported across 3 databases, spanning 4 distinct space groups.
What elements does Al4Ba4F20 contain?
Al4Ba4F20 contains Al, Ba, and F (3 elements).
Where does the data for Al4Ba4F20 come from?
Al4Ba4F20 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).
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