MnS2
hauerite · manganese disulfide
Hauerite is a thermodynamically stable, metallic manganese disulfide mineral frequently studied for its structural properties.
About hauerite
Hauerite is a naturally occurring manganese disulfide that exists as a thermodynamically stable phase. Its electronic character is defined by metallic behavior, distinguishing it from many typical insulating metal sulfides. The compound is widely recognized in mineralogy and materials science research due to its structural diversity and stability.
As a member of the transition metal disulfide family, it serves as a critical subject for understanding the interplay between structural geometry and electronic properties. Its high degree of data richness across multiple databases underscores its importance as a benchmark material for computational and experimental studies in inorganic chemistry.
Key Properties
Cross-validated computational properties for hauerite, 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 MnS2. 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 MnS2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.00 | 0.0000 | -11.050 | 3.09 |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0000 | -0.628 | — |
| — | — | 0.76 | 0.0001 | -0.747 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0016 | -11.048 | 3.55 |
| — | — | 0.00 | 0.0107 | -0.736 | — |
| — | — | 0.00 | 0.0111 | -0.736 | — |
| — | — | 0.00 | 0.0125 | -0.734 | — |
| — | — | 0.00 | 0.0134 | -0.734 | — |
| — | — | 0.00 | 0.0181 | -0.729 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0328 | -0.595 | — |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0331 | -11.017 | 4.67 |
| — | — | 0.00 | 0.0370 | -0.710 | — |
Applications
Where hauerite is used.
Frequently Asked Questions
Common questions about hauerite, answered from cross-validated data.
What is MnS2?
Hauerite is a thermodynamically stable, metallic manganese disulfide mineral frequently studied for its structural properties.
What is MnS2 used for?
What is the band gap of MnS2?
Is MnS2 a metal, semiconductor, or insulator?
Is MnS2 thermodynamically stable?
What is the crystal structure of MnS2?
What is the density of MnS2?
How many polymorphs of MnS2 are known?
What elements does MnS2 contain?
Where does the data for MnS2 come from?
How It Compares
As a standalone representative of its specific stoichiometry in this context, MnS2 serves as a primary reference point for metallic manganese sulfides, providing a stable structural framework that informs the study of transition metal chalcogenides.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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