Rb3NiF7
This compound is a complex fluoride salt containing rubidium, nickel, and fluorine. It is primarily studied in the field of solid-state chemistry for its unique structural properties and magnetic behavior.
FNiRb
Overview
Key Properties
Cross-validated computational properties for Rb3NiF7, 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.
0.86 eV
Range across DFT structures
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.
0.011 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Rb3NiF7, 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. |
|---|---|---|---|---|---|
| P4/mbm (No. 127) | tetragonal | 0.86 | 0.0115 | -4.477 | 4.08 |
| P4/mbm (No. 127) | — | — | — | — | — |
| P4/mbm (No. 127) | Tetragonal | — | — | — | 3.80 |
| P4/mbm (No. 127) | Tetragonal | — | — | — | 3.97 |
| P4/mbm (No. 127) | Tetragonal | — | — | — | 3.91 |
| P4/mbm (No. 127) | — | — | — | — | — |
Uses
Applications
Where Rb3NiF7 is used.
Solid-state chemistry researchMagnetic material studiesInorganic synthesis precursor
Reference
Frequently Asked Questions
Common questions about Rb3NiF7, answered from cross-validated data.
What is Rb3NiF7?
This compound is a complex fluoride salt containing rubidium, nickel, and fluorine. It is primarily studied in the field of solid-state chemistry for its unique structural properties and magnetic behavior.
More questions
What is Rb3NiF7 used for?
Rb3NiF7 is used in solid-state chemistry research, magnetic material studies, and inorganic synthesis precursor.
What is the band gap of Rb3NiF7?
Rb3NiF7 has a DFT-computed band gap of 0.86 eV across 6 reported structures.
Is Rb3NiF7 a metal, semiconductor, or insulator?
With a band gap up to 0.86 eV it is a semiconductor.
Is Rb3NiF7 thermodynamically stable?
Rb3NiF7 has a lowest energy above hull of 0.011 eV/atom (near hull (likely stable)).
What is the crystal structure of Rb3NiF7?
The lowest-energy reported polymorph of Rb3NiF7 is tetragonal symmetry, space group P4/mbm (No. 127).
What is the density of Rb3NiF7?
The computed density of the ground-state structure of Rb3NiF7 is 4.08 g/cm³.
How many polymorphs of Rb3NiF7 are known?
6 structures of Rb3NiF7 are reported across 3 databases, spanning 1 distinct space group.
What elements does Rb3NiF7 contain?
Rb3NiF7 contains F, Ni, and Rb (3 elements).
Where does the data for Rb3NiF7 come from?
Rb3NiF7 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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