Ni2P2S6
Ni2P2S6 is a metastable semiconducting compound composed of nickel, phosphorus, and sulfur.
About Ni2P2S6
Ni2P2S6 is a complex thiophosphate compound characterized by its semiconducting electronic nature. As a metastable material, it represents a unique structural configuration within the broader landscape of metal phosphorus trisulfides, offering distinct pathways for chemical synthesis and physical investigation.
Its significance lies in its potential for specialized electronic applications where tunable semiconducting behavior is required. Researchers study this compound to understand the stability limits and structural variations inherent in transition metal phosphorus sulfur systems.
Key Properties
Cross-validated computational properties for Ni2P2S6, 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 Ni2P2S6, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.00 | 0.0513 | -5.240 | 3.18 |
| C2 (No. 5) | monoclinic | 0.35 | 0.0933 | -5.064 | 2.82 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| — | — | — | — | — | 2.58 |
Applications
Where Ni2P2S6 is used.
Frequently Asked Questions
Common questions about Ni2P2S6, answered from cross-validated data.
What is Ni2P2S6?
Ni2P2S6 is a metastable semiconducting compound composed of nickel, phosphorus, and sulfur.
What is Ni2P2S6 used for?
What is the band gap of Ni2P2S6?
Is Ni2P2S6 a metal, semiconductor, or insulator?
Is Ni2P2S6 thermodynamically stable?
What is the crystal structure of Ni2P2S6?
What is the density of Ni2P2S6?
How many polymorphs of Ni2P2S6 are known?
What elements does Ni2P2S6 contain?
Where does the data for Ni2P2S6 come from?
How It Compares
As a member of the metal phosphorus trisulfide family, Ni2P2S6 serves as a critical reference point for understanding the structural diversity of this material class. It occupies a distinct niche, providing insights into how nickel-based coordination influences the overall electronic and thermodynamic landscape compared to more common or stable analogs.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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