MgAgF3
MgAgF3 is a semiconducting fluoride compound identified as a likely synthesizable material for advanced materials research.
About MgAgF3
MgAgF3 is a complex fluoride material characterized by its semiconducting electronic structure. Its position near the thermodynamic stability hull suggests that it is a viable target for experimental synthesis and potential integration into advanced electronic or optical systems.
As a material with multiple reported structural configurations across various databases, it represents a significant subject for structural chemistry research. Its unique combination of magnesium, silver, and fluorine elements offers a distinct chemical profile that warrants further exploration for specialized technological applications.
Key Properties
Cross-validated computational properties for MgAgF3, 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 MgAgF3. 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 MgAgF3, 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. |
|---|---|---|---|---|---|
| — | — | 2.32 | 0.0000 | -2.762 | — |
| R-3c (No. 167) | trigonal | 2.18 | 0.0000 | -2.693 | — |
| — | — | 2.27 | 0.0119 | -2.750 | — |
| Pm-3m (No. 221) | cubic | 2.12 | 0.0162 | -2.677 | — |
| R-3c (No. 167) | trigonal | 2.68 | 0.0181 | -4.807 | 5.28 |
| Pm-3m (No. 221) | cubic | 2.11 | 0.0332 | -4.792 | 4.95 |
| Pm-3m (No. 221) | cubic | 0.00 | 1.1959 | -3.629 | 3.69 |
| R-3c (No. 167) | trigonal | — | — | — | 5.00 |
| Pm-3m (No. 221) | cubic | — | — | — | 4.95 |
| R-3c (No. 167) | trigonal | — | — | — | 5.28 |
| Pm-3m (No. 221) | cubic | — | — | — | 5.25 |
| Pm-3m (No. 221) | cubic | — | — | — | 5.27 |
Applications
Where MgAgF3 is used.
Frequently Asked Questions
Common questions about MgAgF3, answered from cross-validated data.
What is MgAgF3?
MgAgF3 is a semiconducting fluoride compound identified as a likely synthesizable material for advanced materials research.
What is MgAgF3 used for?
What is the band gap of MgAgF3?
Is MgAgF3 a metal, semiconductor, or insulator?
Is MgAgF3 thermodynamically stable?
What is the crystal structure of MgAgF3?
How many polymorphs of MgAgF3 are known?
What elements does MgAgF3 contain?
Where does the data for MgAgF3 come from?
How It Compares
As a unique fluoride compound, MgAgF3 occupies a specialized niche in materials research. While it lacks direct structural siblings in this specific classification, its status as a near-hull material distinguishes it as a highly accessible target for synthesis compared to more unstable or exotic fluoride phases.
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.
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