Ba2F12Zr2
This compound is a complex fluoride material containing barium and zirconium. It is primarily studied for its structural properties and potential utility in advanced materials science research.
BaFZr
Overview
Key Properties
Cross-validated computational properties for Ba2F12Zr2, 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.
6.27–6.33 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, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ba2F12Zr2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 6.33 | 0.0000 | -6.881 | 5.01 |
| Cmme (No. 67) | orthorhombic | 6.27 | 0.0088 | -6.872 | 4.72 |
| Cmme (No. 67) | — | — | — | — | — |
| — | — | — | — | — | 4.53 |
Uses
Applications
Where Ba2F12Zr2 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Ba2F12Zr2, answered from cross-validated data.
What is Ba2F12Zr2?
This compound is a complex fluoride material containing barium and zirconium. It is primarily studied for its structural properties and potential utility in advanced materials science research.
More questions
What is Ba2F12Zr2 used for?
Ba2F12Zr2 is used in materials science research and solid-state chemistry studies.
What is the band gap of Ba2F12Zr2?
Ba2F12Zr2 has a DFT-computed band gap of 6.27–6.33 eV across 4 reported structures.
Is Ba2F12Zr2 a metal, semiconductor, or insulator?
With a wide band gap up to 6.33 eV it is an insulator / wide-band-gap material.
Is Ba2F12Zr2 thermodynamically stable?
Yes — Ba2F12Zr2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ba2F12Zr2?
The lowest-energy reported polymorph of Ba2F12Zr2 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of Ba2F12Zr2?
The computed density of the ground-state structure of Ba2F12Zr2 is 5.01 g/cm³.
How many polymorphs of Ba2F12Zr2 are known?
4 structures of Ba2F12Zr2 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Ba2F12Zr2 contain?
Ba2F12Zr2 contains Ba, F, and Zr (3 elements).
Where does the data for Ba2F12Zr2 come from?
Ba2F12Zr2 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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