BaBrF
BaBrF is a stable, wide-band-gap insulating inorganic compound composed of barium, bromine, and fluorine.
About BaBrF
BaBrF is a solid-state compound composed of barium, bromine, and fluorine. As a thermodynamically stable material situated on the convex hull, it exhibits a robust structural configuration that makes it a subject of interest for fundamental materials science studies. Its electronic character is defined as a wide-band-gap insulator, which restricts free charge carrier movement and influences its potential interactions with electromagnetic radiation. The material is characterized by significant data richness, with multiple reported structures across various databases, highlighting its consistent and well-documented nature within the scientific community. This structural diversity allows researchers to investigate its properties across different crystallographic arrangements, providing a comprehensive view of its physical behavior.
Key Properties
Cross-validated computational properties for BaBrF, aggregated across 6 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaBrF. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for BaBrF, 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. |
|---|---|---|---|---|---|
| — | — | 4.88 | 0.0000 | -3.337 | — |
| P4/nmm (No. 129) | tetragonal | 4.84 | 0.0000 | -3.302 | — |
| P4/nmm (No. 129) | tetragonal | 4.91 | 0.0166 | -3.286 | — |
| — | — | 5.12 | 0.0826 | -3.254 | — |
| P4/nmm (No. 129) | tetragonal | 4.88 | 0.1266 | -5.068 | 5.08 |
| — | — | 3.85 | 0.1533 | -3.184 | — |
| — | — | 5.54 | 0.3052 | -3.032 | — |
| — | — | 4.84 | 0.3210 | -3.016 | — |
| P4mm (No. 99) | tetragonal | 1.70 | 1.5618 | -1.741 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.99 |
| P-1 (No. 2) | triclinic | — | — | — | 3.49 |
| P-1 (No. 2) | triclinic | — | — | — | 2.84 |
Applications
Where BaBrF is used.
Frequently Asked Questions
Common questions about BaBrF, answered from cross-validated data.
What is BaBrF?
BaBrF is a stable, wide-band-gap insulating inorganic compound composed of barium, bromine, and fluorine.
What is BaBrF used for?
What is the band gap of BaBrF?
Is BaBrF a metal, semiconductor, or insulator?
Is BaBrF thermodynamically stable?
What is the crystal structure of BaBrF?
How many polymorphs of BaBrF are known?
What elements does BaBrF contain?
Where does the data for BaBrF come from?
How It Compares
As a unique inorganic compound, BaBrF occupies a distinct niche in materials databases. While it does not share its immediate class with other specific compounds in this context, its stability and insulating nature position it as a reliable reference point for studying mixed-anion barium halides and their derivatives.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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