Ni2S

Ni2S is a metallic nickel sulfide compound known for its structural complexity and metastable nature.

NiS
Crystal structure of Ni2S
Ground-state structure · Materials Project
Overview

About Ni2S

Ni2S is a metallic nickel sulfide characterized by its conductive electronic nature. As a material that resides above the thermodynamic hull, it is considered a metastable phase that presents unique challenges for synthesis and long-term structural retention.

Its significance lies in its complex structural landscape, with numerous reported configurations across various databases. Researchers study this compound to better understand the phase stability and bonding characteristics within the nickel-sulfur binary system.

At a glance

Key Properties

Cross-validated computational properties for Ni2S, aggregated across 4 databases.

Band Gap

Metallic / not reported

Energy Above Hull

0.377 eV/atom
Best (lowest) across sources

Stability

Above hull
2 DFT sources

Structures

35
4 databases, 12 space groups
Validation

Cross-Source DFT Agreement

How well independent DFT databases agree on the thermodynamics of Ni2S. Tight agreement means computed properties can be trusted without re-running calculations.

Agreement Score

1.00 / 1.00
Trust tier: medium

Hull Spread

0.000 eV
EAH spread across sources

Sources Compared

2
jarvis, materials_project

Space Group Consensus

All match
Synthesis

Synthesis Routes

Literature-extracted synthesis procedures targeting Ni2S.

Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Sol Gel
Procedure available · ceder_sol_gel
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Uses

Applications

Where Ni2S is used.

Fundamental materials science researchPhase stability studiesSolid-state chemistry exploration
Reference

Frequently Asked Questions

Common questions about Ni2S, answered from cross-validated data.

What is Ni2S?

Ni2S is a metallic nickel sulfide compound known for its structural complexity and metastable nature.

More questions
What is Ni2S used for?
Ni2S is used in fundamental materials science research, phase stability studies, and solid-state chemistry exploration.
What is the band gap of Ni2S?
Ni2S is computed to be metallic (no band gap) in the reported DFT structures.
Is Ni2S a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Ni2S thermodynamically stable?
Ni2S has a lowest energy above hull of 0.377 eV/atom (above hull).
How many polymorphs of Ni2S are known?
35 structures of Ni2S are reported across 4 databases, spanning 12 distinct space groups.
How is Ni2S synthesized?
Literature-reported routes for Ni2S include sol gel, solid state (10 procedures documented).
What elements does Ni2S contain?
Ni2S contains Ni and S (2 elements).
Where does the data for Ni2S come from?
Ni2S data is cross-referenced from latticegraph.
Comparison

How It Compares

As a member of the nickel-sulfur binary system, Ni2S represents a distinct stoichiometry that deviates from more common, stable sulfide phases. Its metallic character and metastable status distinguish it from more robust, naturally occurring nickel sulfides, positioning it as a specialized subject for fundamental studies in non-equilibrium materials science.

Data sources & attribution
  • latticegraph — Lattice Graph Materials Intelligence Platform

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