NaMnF4
NaMnF4 is a thermodynamically stable, semiconducting fluoride compound containing sodium and manganese.
About NaMnF4
NaMnF4 is a distinct fluoride compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration of sodium, manganese, and fluorine atoms that maintains structural integrity under standard conditions.
This material is characterized by a notable degree of structural diversity, as evidenced by multiple reported configurations across various databases. Its stability and electronic profile make it a subject of interest for researchers investigating the fundamental properties of transition metal fluorides.
Key Properties
Cross-validated computational properties for NaMnF4, 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 NaMnF4. 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 NaMnF4, 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/c (No. 14) | monoclinic | 0.99 | 0.0000 | -2.719 | — |
| — | — | 0.94 | 0.0000 | -2.868 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0000 | -5.932 | 3.37 |
| — | — | 0.00 | 0.0529 | -2.816 | — |
| Cmmm (No. 65) | orthorhombic | 0.06 | 0.0708 | -2.648 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1665 | -2.553 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 3.33 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.33 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.25 |
| C2 (No. 5) | monoclinic | — | — | — | 3.00 |
| C2 (No. 5) | monoclinic | — | — | — | 3.47 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.33 |
Applications
Where NaMnF4 is used.
Frequently Asked Questions
Common questions about NaMnF4, answered from cross-validated data.
What is NaMnF4?
NaMnF4 is a thermodynamically stable, semiconducting fluoride compound containing sodium and manganese.
What is NaMnF4 used for?
What is the band gap of NaMnF4?
Is NaMnF4 a metal, semiconductor, or insulator?
Is NaMnF4 thermodynamically stable?
What is the crystal structure of NaMnF4?
How many polymorphs of NaMnF4 are known?
What elements does NaMnF4 contain?
Where does the data for NaMnF4 come from?
How It Compares
As a unique fluoride material, NaMnF4 serves as a representative example of stable ternary manganese-based compounds. Without direct structural siblings in its immediate class, it stands as a standalone reference point for understanding how manganese and sodium interact within a fluorine-rich lattice to achieve thermodynamic stability.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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