ZrNF
ZrNF is a thermodynamically stable semiconducting material composed of zirconium, nitrogen, and fluorine.
About ZrNF
ZrNF is a distinct inorganic compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration that maintains integrity under standard conditions. Its unique composition of zirconium, nitrogen, and fluorine positions it as a subject of interest for fundamental materials science exploration. The compound is well-documented in scientific literature, with numerous reported structures across various databases, highlighting its significance in structural chemistry. Researchers study ZrNF to understand the interplay between its anionic components and the transition metal center, which dictates its electronic behavior. This stability makes it a reliable candidate for investigations into functional materials where predictable performance is essential.
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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of ZrNF. 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 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. |
|---|---|---|---|---|---|
| — | — | 2.43 | 0.0000 | -2.638 | — |
| P21/c (No. 14) | monoclinic | 2.18 | 0.0000 | -2.761 | — |
| P21/c (No. 14) | monoclinic | 2.06 | 0.0216 | -8.892 | 5.43 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 5.81 |
| P1 (No. 1) | triclinic | — | — | — | 4.10 |
| P-1 (No. 2) | triclinic | — | — | — | 4.23 |
| P-1 (No. 2) | triclinic | — | — | — | 4.82 |
| Cm (No. 8) | monoclinic | — | — | — | 5.05 |
| Cm (No. 8) | monoclinic | — | — | — | 4.63 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.85 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.16 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.77 |
Applications
Where ZrNF is used.
Frequently Asked Questions
Common questions about ZrNF, answered from cross-validated data.
What is ZrNF?
ZrNF is a thermodynamically stable semiconducting material composed of zirconium, nitrogen, and fluorine.
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?
How many polymorphs of ZrNF are known?
What elements does ZrNF contain?
Where does the data for ZrNF come from?
How It Compares
As a standalone entry in this specific structural category, ZrNF serves as a primary reference point for studying the properties of zirconium-based nitrogen-fluorine systems. Its position on the convex hull provides a benchmark for stability against which potential derivative or related compounds can be measured in future studies.
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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