BaClF
BaClF is a thermodynamically stable, wide-band-gap insulating compound that exists in several structural forms.
About BaClF
BaClF is a thermodynamically stable inorganic compound that exhibits wide-band-gap insulating behavior. Its structural integrity is confirmed by its position on the convex hull, making it a robust candidate for research in materials science.
Due to its electronic characteristics, this material is of interest for specialized applications where insulating properties are paramount. With multiple documented structural variations, it remains a subject of significant interest for researchers investigating halide-based systems.
Key Properties
Cross-validated computational properties for BaClF, aggregated across 5 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 BaClF. 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 BaClF, 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. |
|---|---|---|---|---|---|
| — | — | 5.51 | 0.0000 | -3.508 | — |
| P4/nmm (No. 129) | tetragonal | 5.42 | 0.0000 | -3.453 | — |
| — | — | 5.88 | 0.0898 | -3.418 | — |
| — | — | 4.95 | 0.0983 | -3.410 | — |
| P4/nmm (No. 129) | tetragonal | 5.44 | 0.1680 | -5.291 | 4.48 |
| — | — | 6.07 | 0.1999 | -3.308 | — |
| — | — | 5.84 | 0.2092 | -3.299 | — |
| Pmmm (No. 47) | orthorhombic | 3.11 | 0.6685 | -2.784 | — |
| P4mm (No. 99) | tetragonal | 2.00 | 1.5920 | -1.861 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 3.41 |
| Pmc21 (No. 26) | orthorhombic | — | — | — | 3.84 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 4.57 |
Applications
Where BaClF is used.
Frequently Asked Questions
Common questions about BaClF, answered from cross-validated data.
What is BaClF?
BaClF is a thermodynamically stable, wide-band-gap insulating compound that exists in several structural forms.
What is BaClF used for?
What is the band gap of BaClF?
Is BaClF a metal, semiconductor, or insulator?
Is BaClF thermodynamically stable?
What is the crystal structure of BaClF?
How many polymorphs of BaClF are known?
What elements does BaClF contain?
Where does the data for BaClF come from?
How It Compares
As a distinct halide compound, BaClF serves as a foundational example of stable, wide-gap insulating materials within its chemical family, providing a benchmark for structural diversity in complex barium-based halides.
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.
- 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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