BaMnF5
BaMnF5 is a stable, semiconducting ternary fluoride compound utilized in materials science research.
About BaMnF5
BaMnF5 is a thermodynamically stable fluoride compound that exhibits semiconducting electronic behavior. Its position on the convex hull indicates high structural integrity, making it a reliable candidate for materials research where chemical stability is a primary requirement. The compound is characterized by a well-documented structural profile, supported by multiple entries across major crystallographic databases. This data richness facilitates deeper investigation into its lattice dynamics and potential functional properties. As a complex fluoride, it serves as an important subject for understanding the interplay between transition metal centers and alkaline earth cations in a crystalline framework.
Key Properties
Cross-validated computational properties for BaMnF5, 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 BaMnF5. 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 BaMnF5, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 2.64 | 0.0000 | -6.363 | 4.80 |
| P212121 (No. 19) | orthorhombic | 0.68 | 0.0000 | -3.265 | — |
| — | — | 0.64 | 0.0000 | -3.356 | — |
| P212121 (No. 19) | orthorhombic | — | — | — | 4.77 |
| P212121 (No. 19) | orthorhombic | — | — | — | 4.67 |
| P212121 (No. 19) | orthorhombic | — | — | — | 4.47 |
| P212121 (No. 19) | orthorhombic | — | — | — | 4.80 |
Applications
Where BaMnF5 is used.
Frequently Asked Questions
Common questions about BaMnF5, answered from cross-validated data.
What is BaMnF5?
BaMnF5 is a stable, semiconducting ternary fluoride compound utilized in materials science research.
What is BaMnF5 used for?
What is the band gap of BaMnF5?
Is BaMnF5 a metal, semiconductor, or insulator?
Is BaMnF5 thermodynamically stable?
What is the crystal structure of BaMnF5?
What is the density of BaMnF5?
How many polymorphs of BaMnF5 are known?
What elements does BaMnF5 contain?
Where does the data for BaMnF5 come from?
How It Compares
As a distinct fluoride compound, BaMnF5 represents a specialized structural configuration within the broader landscape of ternary metal fluorides. While it operates as a unique entity in this context, its thermodynamic stability and semiconducting nature position it as a foundational material for exploring electronic and magnetic phenomena in complex halide 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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