PtNCl
This compound is a platinum-based inorganic material containing nitrogen and chlorine. It is primarily studied in academic research settings for its structural properties and potential roles in coordination chemistry.
ClNPt
Overview
Key Properties
Cross-validated computational properties for PtNCl, aggregated across 2 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.
0.39–0.94 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.
1.083 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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
15
2 databases, 10 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for PtNCl, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.00 | 1.0834 | -15.612 | 5.76 |
| P21/c (No. 14) | monoclinic | 0.94 | 1.2042 | -15.491 | 5.37 |
| P-1 (No. 2) | triclinic | 0.39 | 1.5574 | -15.138 | 5.23 |
| Pmn21 (No. 31) | orthorhombic | 0.00 | 1.6662 | -15.029 | 5.99 |
| P4/mnc (No. 128) | tetragonal | 0.00 | 1.6806 | -15.015 | 6.21 |
| P21/c (No. 14) | monoclinic | 0.00 | 1.6874 | -15.008 | 6.06 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 1.7140 | -11.022 | 7.25 |
| P4/m (No. 83) | tetragonal | 0.00 | 1.9412 | -14.754 | 4.02 |
| P-1 (No. 2) | triclinic | 0.00 | 1.9437 | -14.751 | 5.76 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 10.46 |
| P21/m (No. 11) | Monoclinic | — | — | — | 7.68 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 8.78 |
Uses
Applications
Where PtNCl is used.
Academic researchCoordination chemistry studies
Reference
Frequently Asked Questions
Common questions about PtNCl, answered from cross-validated data.
What is PtNCl?
This compound is a platinum-based inorganic material containing nitrogen and chlorine. It is primarily studied in academic research settings for its structural properties and potential roles in coordination chemistry.
More questions
What is PtNCl used for?
PtNCl is used in academic research and coordination chemistry studies.
What is the band gap of PtNCl?
PtNCl has a DFT-computed band gap of 0.39–0.94 eV across 15 reported structures.
Is PtNCl a metal, semiconductor, or insulator?
With a band gap up to 0.94 eV it is a semiconductor.
Is PtNCl thermodynamically stable?
PtNCl has a lowest energy above hull of 1.083 eV/atom (above hull).
What is the crystal structure of PtNCl?
The lowest-energy reported polymorph of PtNCl is triclinic symmetry, space group P-1 (No. 2).
What is the density of PtNCl?
The computed density of the ground-state structure of PtNCl is 5.76 g/cm³.
How many polymorphs of PtNCl are known?
15 structures of PtNCl are reported across 2 databases, spanning 10 distinct space groups.
What elements does PtNCl contain?
PtNCl contains Cl, N, and Pt (3 elements).
Where does the data for PtNCl come from?
PtNCl data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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