BaBOF3
Barium boron oxyfluoride is an inorganic crystalline compound often studied for its optical properties. It is primarily utilized in materials science research, particularly in the development of nonlinear optical materials for laser technology.
Key Properties
Cross-validated computational properties for BaBOF3, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for BaBOF3, 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 | 5.89 | 0.0958 | -6.719 | 4.36 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.18 |
Applications
Where BaBOF3 is used.
Frequently Asked Questions
Common questions about BaBOF3, answered from cross-validated data.
What is BaBOF3?
Barium boron oxyfluoride is an inorganic crystalline compound often studied for its optical properties. It is primarily utilized in materials science research, particularly in the development of nonlinear optical materials for laser technology.
What is BaBOF3 used for?
What is the band gap of BaBOF3?
Is BaBOF3 a metal, semiconductor, or insulator?
Is BaBOF3 thermodynamically stable?
What is the crystal structure of BaBOF3?
What is the density of BaBOF3?
How many polymorphs of BaBOF3 are known?
What elements does BaBOF3 contain?
Where does the data for BaBOF3 come from?
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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