SrBrF
SrBrF is a thermodynamically stable, wide-gap insulating compound composed of strontium, bromine, and fluorine.
About SrBrF
SrBrF is a stable inorganic compound that exhibits wide-gap insulating behavior. Its position on the convex hull confirms its thermodynamic stability, making it a robust candidate for research into halide-based material systems.
Due to its clear electronic characteristics, this compound serves as a subject of interest for fundamental studies in solid-state chemistry. It is characterized by a significant structural diversity, with numerous reported configurations across major materials databases.
Key Properties
Cross-validated computational properties for SrBrF, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of SrBrF. 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 SrBrF, 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. |
|---|---|---|---|---|---|
| — | — | 5.36 | 0.0000 | -3.313 | — |
| P4/nmm (No. 129) | tetragonal | 5.17 | 0.0000 | -3.301 | — |
| P4/nmm (No. 129) | tetragonal | 5.29 | 0.0274 | -3.273 | — |
| P4/nmm (No. 129) | tetragonal | 5.29 | 0.0274 | -3.273 | — |
| — | — | 5.13 | 0.0343 | -3.279 | — |
| — | — | 4.77 | 0.0686 | -3.244 | — |
| P4/nmm (No. 129) | tetragonal | 5.00 | 0.1527 | -4.963 | 4.70 |
| P4mm (No. 99) | tetragonal | 2.14 | 1.5178 | -1.783 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.38 |
| Cm (No. 8) | monoclinic | — | — | — | 4.24 |
| Cm (No. 8) | monoclinic | — | — | — | 4.04 |
| P1 (No. 1) | triclinic | — | — | — | 3.06 |
Applications
Where SrBrF is used.
Frequently Asked Questions
Common questions about SrBrF, answered from cross-validated data.
What is SrBrF?
SrBrF is a thermodynamically stable, wide-gap insulating compound composed of strontium, bromine, and fluorine.
What is SrBrF used for?
What is the band gap of SrBrF?
Is SrBrF a metal, semiconductor, or insulator?
Is SrBrF thermodynamically stable?
What is the crystal structure of SrBrF?
How many polymorphs of SrBrF are known?
What elements does SrBrF contain?
Where does the data for SrBrF come from?
How It Compares
As a distinct halide compound, SrBrF represents a specific structural archetype within its chemical family. It serves as a foundational example of how strontium, bromine, and fluorine can combine to form a stable, insulating lattice, setting a benchmark for the study of similar ternary halide systems.
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.
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