Bi4O3F7
This bismuth-based inorganic compound is a complex oxyfluoride material. It is primarily studied for its structural properties and potential utility in advanced materials science research.
BiFO
Overview
Key Properties
Cross-validated computational properties for Bi4O3F7, 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.
0.16 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.
0.088 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.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Bi4O3F7, 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. |
|---|---|---|---|---|---|
| Pm (No. 6) | monoclinic | 0.16 | 0.0877 | -5.430 | 8.78 |
| Pm (No. 6) | — | — | — | — | — |
| Pm (No. 6) | Monoclinic | — | — | — | 8.78 |
| Pm (No. 6) | Monoclinic | — | — | — | 9.38 |
| Pm (No. 6) | Monoclinic | — | — | — | 9.13 |
Uses
Applications
Where Bi4O3F7 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Bi4O3F7, answered from cross-validated data.
What is Bi4O3F7?
This bismuth-based inorganic compound is a complex oxyfluoride material. It is primarily studied for its structural properties and potential utility in advanced materials science research.
More questions
What is Bi4O3F7 used for?
Bi4O3F7 is used in materials science research and solid-state chemistry studies.
What is the band gap of Bi4O3F7?
Bi4O3F7 has a DFT-computed band gap of 0.16 eV across 5 reported structures.
Is Bi4O3F7 a metal, semiconductor, or insulator?
With a band gap up to 0.16 eV it is a semiconductor.
Is Bi4O3F7 thermodynamically stable?
Bi4O3F7 has a lowest energy above hull of 0.088 eV/atom (metastable).
What is the crystal structure of Bi4O3F7?
The lowest-energy reported polymorph of Bi4O3F7 is monoclinic symmetry, space group Pm (No. 6).
What is the density of Bi4O3F7?
The computed density of the ground-state structure of Bi4O3F7 is 8.78 g/cm³.
How many polymorphs of Bi4O3F7 are known?
5 structures of Bi4O3F7 are reported across 3 databases, spanning 1 distinct space group.
What elements does Bi4O3F7 contain?
Bi4O3F7 contains Bi, F, and O (3 elements).
Where does the data for Bi4O3F7 come from?
Bi4O3F7 data is cross-referenced from materials_project, jarvis, mpaloe.
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).
- mpaloe — Data from mpaloe.
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