Ba3Bi2F12
This compound is a complex fluoride material containing barium and bismuth. It is primarily utilized in advanced materials research, particularly in the study of optical properties and solid-state chemistry.
BaBiF
Overview
Key Properties
Cross-validated computational properties for Ba3Bi2F12, 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.
5.10 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.
0.066 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.
Metastable
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 Ba3Bi2F12, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 5.10 | 0.0659 | -5.624 | 5.79 |
| P1 (No. 1) | — | — | — | — | — |
| — | — | — | — | — | 5.74 |
Uses
Applications
Where Ba3Bi2F12 is used.
Materials science researchOptical materials developmentSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Ba3Bi2F12, answered from cross-validated data.
What is Ba3Bi2F12?
This compound is a complex fluoride material containing barium and bismuth. It is primarily utilized in advanced materials research, particularly in the study of optical properties and solid-state chemistry.
More questions
What is Ba3Bi2F12 used for?
Ba3Bi2F12 is used in materials science research, optical materials development, and solid-state chemistry studies.
What is the band gap of Ba3Bi2F12?
Ba3Bi2F12 has a DFT-computed band gap of 5.10 eV across 3 reported structures.
Is Ba3Bi2F12 a metal, semiconductor, or insulator?
With a wide band gap up to 5.10 eV it is an insulator / wide-band-gap material.
Is Ba3Bi2F12 thermodynamically stable?
Ba3Bi2F12 has a lowest energy above hull of 0.066 eV/atom (metastable).
What is the crystal structure of Ba3Bi2F12?
The lowest-energy reported polymorph of Ba3Bi2F12 is triclinic symmetry, space group P1 (No. 1).
What is the density of Ba3Bi2F12?
The computed density of the ground-state structure of Ba3Bi2F12 is 5.79 g/cm³.
How many polymorphs of Ba3Bi2F12 are known?
3 structures of Ba3Bi2F12 are reported across 3 databases, spanning 1 distinct space group.
What elements does Ba3Bi2F12 contain?
Ba3Bi2F12 contains Ba, Bi, and F (3 elements).
Where does the data for Ba3Bi2F12 come from?
Ba3Bi2F12 data is cross-referenced from materials_project, jarvis, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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