NiS2
vaesite · nickel disulfide
Vaesite is a stable, naturally occurring nickel disulfide semiconductor known for its pyrite-like crystal structure.
About vaesite
Vaesite is a naturally occurring nickel disulfide that crystallizes in a pyrite-type structure. As a thermodynamically stable compound, it maintains a robust structural integrity that makes it a significant subject for solid-state chemistry and mineralogical studies.
This semiconducting material is highly valued in research for its distinct electronic properties. Due to its extensive documentation across numerous structural databases, it serves as a foundational reference point for understanding metal-chalcogenide bonding and electronic behavior.
Key Properties
Cross-validated computational properties for vaesite, aggregated across 6 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NiS2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for NiS2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.24 | 0.0000 | -5.277 | 3.94 |
| — | — | 0.00 | 0.0000 | -0.449 | — |
| — | — | 0.00 | 0.0119 | -0.437 | — |
| — | — | 0.00 | 0.0120 | -0.437 | — |
| — | — | 0.00 | 0.0125 | -0.437 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.0146 | -0.345 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.0152 | -5.261 | 4.43 |
| — | — | 0.00 | 0.0157 | -0.433 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.0176 | -0.342 | — |
| Pa-3 (No. 205) | cubic | 0.00 | 0.0180 | -0.341 | — |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0213 | -5.255 | 4.35 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0217 | -5.255 | 4.32 |
Applications
Where vaesite is used.
Frequently Asked Questions
Common questions about vaesite, answered from cross-validated data.
What is NiS2?
Vaesite is a stable, naturally occurring nickel disulfide semiconductor known for its pyrite-like crystal structure.
What is NiS2 used for?
What is the band gap of NiS2?
Is NiS2 a metal, semiconductor, or insulator?
Is NiS2 thermodynamically stable?
What is the crystal structure of NiS2?
How many polymorphs of NiS2 are known?
What elements does NiS2 contain?
Where does the data for NiS2 come from?
How It Compares
As a prominent nickel-based chalcogenide, vaesite represents a stable and well-characterized archetype within the broader family of transition metal disulfides, providing a critical benchmark for studying semiconducting behavior in pyrite-structured minerals.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
Analyze NiS2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →