ZrNF
Zirconium nitride fluoride
Zirconium nitride fluoride is a layered inorganic material characterized by its unique structural arrangement of zirconium, nitrogen, and fluorine atoms. It is primarily utilized in materials science research as a precursor or host material for investigating superconductivity and electronic properties in layered systems.
Key Properties
Cross-validated computational properties for ZrNF, 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.
Reported Structures
Lowest-energy structures reported for ZrNF, 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 | 2.06 | 0.0000 | -9.012 | 5.43 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 5.81 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 5.82 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 5.82 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 5.84 |
| P21/c (No. 14) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 4.23 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.82 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 6.57 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 5.58 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.16 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 5.12 |
Applications
Where ZrNF is used.
Frequently Asked Questions
Common questions about ZrNF, answered from cross-validated data.
What is ZrNF?
Zirconium nitride fluoride is a layered inorganic material characterized by its unique structural arrangement of zirconium, nitrogen, and fluorine atoms. It is primarily utilized in materials science research as a precursor or host material for investigating superconductivity and electronic properties in layered systems.
What is ZrNF used for?
What is the band gap of ZrNF?
Is ZrNF a metal, semiconductor, or insulator?
Is ZrNF thermodynamically stable?
What is the crystal structure of ZrNF?
What is the density of ZrNF?
How many polymorphs of ZrNF are known?
What elements does ZrNF contain?
Where does the data for ZrNF come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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