NiS
Millerite · nickel monosulfide
NiS is a metallic nickel sulfide mineral known for its structural complexity and stability.
About Millerite
NiS is a metallic nickel sulfide that exhibits a complex structural landscape, evidenced by the high volume of reported crystallographic configurations. Its electronic character defines it as a conductor, distinguishing it from many insulating metal sulfides found in geological contexts.
As a near-hull compound, it maintains a level of thermodynamic stability that makes it a viable candidate for experimental synthesis and practical application. Its ability to adopt various phases allows researchers to tune its behavior for specific chemical and electrochemical environments.
Key Properties
Cross-validated computational properties for Millerite, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NiS. 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 NiS, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 0.00 | 0.0102 | -0.428 | — |
| R3m (No. 160) | trigonal | 0.00 | 0.0142 | -5.569 | 5.55 |
| — | — | 0.00 | 0.0147 | -0.506 | — |
| — | — | 0.00 | 0.0344 | -0.486 | — |
| — | — | 0.00 | 0.0459 | -0.475 | — |
| — | — | 0.00 | 0.0464 | -0.474 | — |
| — | — | 0.00 | 0.0559 | -0.465 | — |
| — | — | 0.00 | 0.0582 | -0.462 | — |
| — | — | 0.00 | 0.0598 | -0.461 | — |
| — | — | 0.00 | 0.0776 | -0.443 | — |
| — | — | 0.00 | 0.0814 | -0.439 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0932 | -0.345 | — |
Applications
Where Millerite is used.
Frequently Asked Questions
Common questions about Millerite, answered from cross-validated data.
What is NiS?
NiS is a metallic nickel sulfide mineral known for its structural complexity and stability.
What is NiS used for?
What is the band gap of NiS?
Is NiS a metal, semiconductor, or insulator?
Is NiS thermodynamically stable?
What is the crystal structure of NiS?
How many polymorphs of NiS are known?
What elements does NiS contain?
Where does the data for NiS come from?
How It Compares
As a fundamental nickel sulfide, NiS serves as a primary reference point for understanding the transition metal chalcogenide family, providing a baseline for metallic behavior in binary nickel-sulfur systems.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
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