NaNiF3
Sodium nickel fluoride
Sodium nickel fluoride is an inorganic crystalline compound that belongs to the perovskite structural family. It is primarily studied in materials science for its magnetic properties and its potential role in advanced electrochemical systems.
FNaNi
Overview
Key Properties
Cross-validated computational properties for NaNiF3, 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.
5.12 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
11
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for NaNiF3, 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 | 0.00 | 0.0000 | -7.543 | 4.14 |
| Cmcm (No. 63) | orthorhombic | 5.12 | 0.0055 | -7.537 | 4.24 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | Orthorhombic | — | — | — | 3.92 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.18 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.97 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.11 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.12 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.17 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
Uses
Applications
Where NaNiF3 is used.
Magnetic materials researchSolid-state chemistry studiesElectrode material development
Reference
Frequently Asked Questions
Common questions about NaNiF3, answered from cross-validated data.
What is NaNiF3?
Sodium nickel fluoride is an inorganic crystalline compound that belongs to the perovskite structural family. It is primarily studied in materials science for its magnetic properties and its potential role in advanced electrochemical systems.
More questions
What is NaNiF3 used for?
NaNiF3 is used in magnetic materials research, solid-state chemistry studies, and electrode material development.
What is the band gap of NaNiF3?
NaNiF3 has a DFT-computed band gap of 5.12 eV across 11 reported structures.
Is NaNiF3 a metal, semiconductor, or insulator?
With a wide band gap up to 5.12 eV it is an insulator / wide-band-gap material.
Is NaNiF3 thermodynamically stable?
Yes — NaNiF3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NaNiF3?
The lowest-energy reported polymorph of NaNiF3 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of NaNiF3?
The computed density of the ground-state structure of NaNiF3 is 4.14 g/cm³.
How many polymorphs of NaNiF3 are known?
11 structures of NaNiF3 are reported across 3 databases, spanning 3 distinct space groups.
What elements does NaNiF3 contain?
NaNiF3 contains F, Na, and Ni (3 elements).
Where does the data for NaNiF3 come from?
NaNiF3 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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