ZnNCl
ZnNCl is a semiconducting inorganic compound containing zinc, nitrogen, and chlorine that is primarily studied for its structural properties in computational research.
About ZnNCl
ZnNCl is an inorganic compound composed of zinc, nitrogen, and chlorine. It functions as a semiconducting material, drawing interest from researchers investigating complex ternary systems that exhibit unique electronic properties.
Despite being identified in multiple structural databases, this compound is characterized as being above the thermodynamic hull. This indicates that it is likely unstable under standard conditions, positioning it as a focus for theoretical studies rather than conventional industrial fabrication.
Key Properties
Cross-validated computational properties for ZnNCl, 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 ZnNCl, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 0.74 | 2.2022 | -6.467 | 2.30 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.51 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.26 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.15 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.78 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 3.65 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 3.44 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 3.41 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.63 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.50 |
| Pc (No. 7) | Monoclinic | — | — | — | 4.01 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 3.62 |
Frequently Asked Questions
Common questions about ZnNCl, answered from cross-validated data.
What is ZnNCl?
ZnNCl is a semiconducting inorganic compound containing zinc, nitrogen, and chlorine that is primarily studied for its structural properties in computational research.
What is the band gap of ZnNCl?
Is ZnNCl a metal, semiconductor, or insulator?
Is ZnNCl thermodynamically stable?
What is the crystal structure of ZnNCl?
What is the density of ZnNCl?
How many polymorphs of ZnNCl are known?
What elements does ZnNCl contain?
Where does the data for ZnNCl come from?
How It Compares
As a unique ternary compound, ZnNCl represents a specialized case within inorganic chemistry. Unlike more common, highly stable binary halides or nitrides, this material highlights the challenges of synthesizing metastable phases that exist outside the ground-state landscape.
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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