Ni3S2
heazlewoodite · trinickel disulfide
Heazlewoodite is a stable, metallic nickel sulfide mineral used primarily in electrochemical research and catalytic applications.
About heazlewoodite
Heazlewoodite is a naturally occurring nickel sulfide that exhibits distinct metallic character. As a thermodynamically stable phase on the convex hull, it maintains structural integrity under a variety of conditions, making it a subject of significant interest in materials science research.
Its unique electronic properties and high degree of structural data availability have established it as a foundational material for studying transition metal chalcogenides. It is frequently investigated for its potential in energy conversion technologies and as a precursor for advanced catalytic materials.
Key Properties
Cross-validated computational properties for heazlewoodite, aggregated across 5 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 Ni3S2, 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. |
|---|---|---|---|---|---|
| R32 (No. 155) | trigonal | 0.00 | 0.0000 | -5.694 | 6.09 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.1340 | -5.560 | 6.53 |
| R3m (No. 160) | trigonal | 0.00 | 0.1781 | -5.516 | 5.79 |
| — | — | — | — | — | 5.93 |
| R32 (No. 155) | — | — | — | — | — |
| R32 (No. 155) | — | — | — | — | — |
| R32 (No. 155) | — | — | — | — | — |
| R32 (No. 155) | — | — | — | — | — |
| R32 (No. 155) | — | — | — | — | — |
| R32 (No. 155) | — | — | — | — | — |
| R32 (No. 155) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
Applications
Where heazlewoodite is used.
Frequently Asked Questions
Common questions about heazlewoodite, answered from cross-validated data.
What is Ni3S2?
Heazlewoodite is a stable, metallic nickel sulfide mineral used primarily in electrochemical research and catalytic applications.
What is Ni3S2 used for?
What is the band gap of Ni3S2?
Is Ni3S2 a metal, semiconductor, or insulator?
Is Ni3S2 thermodynamically stable?
What is the crystal structure of Ni3S2?
What is the density of Ni3S2?
How many polymorphs of Ni3S2 are known?
What elements does Ni3S2 contain?
Where does the data for Ni3S2 come from?
How It Compares
As a primary nickel-rich sulfide, heazlewoodite serves as a benchmark for understanding the stability and electronic behavior of metal-rich chalcogenides. It occupies a critical position in the study of nickel-sulfur systems, providing a stable reference point for exploring the broader class of metallic sulfides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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