ZrNCl
Zirconium nitrogen chloride
Zirconium nitrogen chloride is a layered inorganic material known for its unique structural properties and potential in electronic applications. It is frequently studied for its ability to host guest molecules between its layers, which can significantly alter its electrical and magnetic characteristics.
Key Properties
Cross-validated computational properties for ZrNCl, 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 ZrNCl, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.75 | 0.0000 | -14.785 | 4.30 |
| R-3m (No. 166) | trigonal | 1.72 | 0.0000 | -14.785 | 4.34 |
| P-3m1 (No. 164) | trigonal | 3.03 | 0.2333 | -14.552 | 3.70 |
| P-3m1 (No. 164) | trigonal | 1.34 | 0.4813 | -14.304 | 3.88 |
| R-3m (No. 166) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.35 |
| R-3m (No. 166) | — | — | — | — | — |
| P2/m (No. 10) | Monoclinic | — | — | — | 3.80 |
| P-3m1 (No. 164) | — | — | — | — | — |
| P-3m1 (No. 164) | — | — | — | — | — |
| Pmma (No. 51) | Orthorhombic | — | — | — | 4.07 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.38 |
Applications
Where ZrNCl is used.
Frequently Asked Questions
Common questions about ZrNCl, answered from cross-validated data.
What is ZrNCl?
Zirconium nitrogen chloride is a layered inorganic material known for its unique structural properties and potential in electronic applications. It is frequently studied for its ability to host guest molecules between its layers, which can significantly alter its electrical and magnetic characteristics.
What is ZrNCl used for?
What is the band gap of ZrNCl?
Is ZrNCl a metal, semiconductor, or insulator?
Is ZrNCl thermodynamically stable?
What is the crystal structure of ZrNCl?
What is the density of ZrNCl?
How many polymorphs of ZrNCl are known?
What elements does ZrNCl contain?
Where does the data for ZrNCl come from?
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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