BaF3
BaF3 is a thermodynamically stable, semiconducting inorganic compound composed of barium and fluorine.
About BaF3
BaF3 is a distinct inorganic compound composed of barium and fluorine. As a thermodynamically stable material situated on the convex hull, it represents a robust structural arrangement within its chemical system.
This compound exhibits semiconducting electronic characteristics, making it a subject of interest for researchers investigating specialized electronic materials. Its presence across multiple structural databases highlights its significance as a well-documented phase in material science studies.
Key Properties
Cross-validated computational properties for BaF3, 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 BaF3. 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 BaF3, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 0.79 | 0.0000 | -5.108 | 4.49 |
| P-1 (No. 2) | triclinic | 0.62 | 0.0000 | -3.073 | — |
| Pmmn (No. 59) | orthorhombic | 1.40 | 0.0008 | -12.048 | 4.79 |
| P21/m (No. 11) | monoclinic | 1.40 | 0.0009 | -12.048 | 4.79 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0335 | -3.040 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0612 | -5.047 | 5.24 |
| — | — | 0.00 | 0.0794 | -3.060 | — |
| — | — | 0.00 | 0.0940 | -3.046 | — |
| — | — | 0.00 | 0.0974 | -3.042 | — |
| — | — | 0.00 | 0.1335 | -3.006 | — |
| — | — | 0.00 | 0.1457 | -2.994 | — |
| C2/m (No. 12) | monoclinic | 0.70 | 0.5342 | -2.539 | — |
Frequently Asked Questions
Common questions about BaF3, answered from cross-validated data.
What is BaF3?
BaF3 is a thermodynamically stable, semiconducting inorganic compound composed of barium and fluorine.
What is the band gap of BaF3?
Is BaF3 a metal, semiconductor, or insulator?
Is BaF3 thermodynamically stable?
What is the crystal structure of BaF3?
What is the density of BaF3?
How many polymorphs of BaF3 are known?
What elements does BaF3 contain?
Where does the data for BaF3 come from?
How It Compares
As a unique entry in its chemical space, BaF3 serves as a foundational reference point for understanding the interplay between barium and fluorine stoichiometry. It stands out for its structural stability, providing a critical benchmark for evaluating the properties of related binary fluoride systems.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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