Ba4Be4F16
This compound is a complex fluoride material containing barium and beryllium. It is primarily studied for its structural properties in solid-state chemistry and potential utility in optical materials research.
BaBeF
Overview
Key Properties
Cross-validated computational properties for Ba4Be4F16, 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.
7.56 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.
4
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ba4Be4F16, 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 | 7.56 | 0.0000 | -6.148 | 4.46 |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 1.09 |
| — | — | — | — | — | 1.13 |
Uses
Applications
Where Ba4Be4F16 is used.
Optical materials researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Ba4Be4F16, answered from cross-validated data.
What is Ba4Be4F16?
This compound is a complex fluoride material containing barium and beryllium. It is primarily studied for its structural properties in solid-state chemistry and potential utility in optical materials research.
More questions
What is Ba4Be4F16 used for?
Ba4Be4F16 is used in optical materials research and solid-state chemistry studies.
What is the band gap of Ba4Be4F16?
Ba4Be4F16 has a DFT-computed band gap of 7.56 eV across 4 reported structures.
Is Ba4Be4F16 a metal, semiconductor, or insulator?
With a wide band gap up to 7.56 eV it is an insulator / wide-band-gap material.
Is Ba4Be4F16 thermodynamically stable?
Yes — Ba4Be4F16 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ba4Be4F16?
The lowest-energy reported polymorph of Ba4Be4F16 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Ba4Be4F16?
The computed density of the ground-state structure of Ba4Be4F16 is 4.46 g/cm³.
How many polymorphs of Ba4Be4F16 are known?
4 structures of Ba4Be4F16 are reported across 3 databases, spanning 1 distinct space group.
What elements does Ba4Be4F16 contain?
Ba4Be4F16 contains Ba, Be, and F (3 elements).
Where does the data for Ba4Be4F16 come from?
Ba4Be4F16 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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