NaMnF3
NaMnF3 is a thermodynamically stable, semiconducting fluoride material characterized by its well-defined structural configurations.
About NaMnF3
NaMnF3 is a thermodynamically stable inorganic fluoride compound that exhibits semiconducting electronic behavior. As a member of the fluoride family, it is recognized for its structural integrity, residing on the convex hull of stability, which makes it a compelling subject for fundamental materials research.
With multiple reported structures across various databases, this compound serves as a significant model for understanding manganese-based fluoride lattices. Its electronic characteristics and stable configuration position it as a candidate for specialized applications where controlled semiconducting properties are required.
Key Properties
Cross-validated computational properties for NaMnF3, 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 NaMnF3. 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 NaMnF3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.75 | 0.0000 | -6.213 | 3.59 |
| — | — | 1.67 | 0.0000 | -2.782 | — |
| Pnma (No. 62) | orthorhombic | 1.61 | 0.0000 | -2.634 | — |
| — | — | 1.58 | 0.0035 | -2.778 | — |
| — | — | 1.60 | 0.0343 | -2.748 | — |
| — | — | 0.78 | 0.0367 | -2.745 | — |
| — | — | 0.00 | 0.0838 | -2.698 | — |
| — | — | 0.00 | 0.0987 | -2.683 | — |
| Pm-3m (No. 221) | cubic | 0.22 | 0.1011 | -2.533 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.51 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.56 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.55 |
Applications
Where NaMnF3 is used.
Frequently Asked Questions
Common questions about NaMnF3, answered from cross-validated data.
What is NaMnF3?
NaMnF3 is a thermodynamically stable, semiconducting fluoride material characterized by its well-defined structural configurations.
What is NaMnF3 used for?
What is the band gap of NaMnF3?
Is NaMnF3 a metal, semiconductor, or insulator?
Is NaMnF3 thermodynamically stable?
What is the crystal structure of NaMnF3?
What is the density of NaMnF3?
How many polymorphs of NaMnF3 are known?
What elements does NaMnF3 contain?
Where does the data for NaMnF3 come from?
How It Compares
As a distinct fluoride compound, NaMnF3 represents a stable structural archetype within its chemical class. It serves as a foundational example of how manganese and sodium can organize into a robust, semiconducting lattice, providing researchers with a reliable baseline for exploring the properties of complex metal fluorides.
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)
- 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)
- 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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