MnS
alabandite · manganese monosulfide
Alabandite is a stable, metallic manganese sulfide compound widely studied for its structural and electronic properties.
About alabandite
Alabandite is a naturally occurring manganese sulfide that maintains a stable position on the thermodynamic convex hull. As a metallic compound, it exhibits distinct electronic properties that differentiate it from typical insulating metal sulfides. Its structural reliability is underscored by its extensive documentation across multiple scientific databases, reflecting its importance in inorganic chemistry research. This compound serves as a critical model for understanding transition metal chalcogenides and their fundamental electronic behaviors. Its stability makes it a robust subject for studying phase transitions and magnetic properties in sulfide systems.
Key Properties
Cross-validated computational properties for alabandite, 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 MnS. 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 MnS, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -12.499 | 4.19 |
| — | — | 0.00 | 0.0000 | -0.651 | — |
| — | — | 0.00 | 0.0018 | -0.649 | — |
| — | — | 0.00 | 0.0117 | -0.639 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.0119 | -12.487 | 4.77 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.0145 | -12.485 | 3.37 |
| — | — | 0.00 | 0.0176 | -0.633 | — |
| — | — | 0.00 | 0.0176 | -0.633 | — |
| — | — | 0.00 | 0.0176 | -0.633 | — |
| — | — | 0.00 | 0.0185 | -0.632 | — |
| — | — | 0.00 | 0.0193 | -0.631 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0251 | -0.494 | — |
Applications
Where alabandite is used.
Patent Landscape
1 patent reference MnS or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 6946038 | Steel plate having Tin+MnS precipitates for welded structures, method for manufacturing same and welded struct | — | — |
Frequently Asked Questions
Common questions about alabandite, answered from cross-validated data.
What is MnS?
Alabandite is a stable, metallic manganese sulfide compound widely studied for its structural and electronic properties.
What is MnS used for?
What is the band gap of MnS?
Is MnS a metal, semiconductor, or insulator?
Is MnS thermodynamically stable?
What is the crystal structure of MnS?
What is the density of MnS?
How many polymorphs of MnS are known?
What elements does MnS contain?
Where does the data for MnS come from?
How It Compares
As a standalone representative of its class within this context, MnS serves as a primary reference point for metallic manganese-based sulfides. Its inherent thermodynamic stability provides a baseline for evaluating the structural integrity of more complex or synthetic sulfide materials.
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 MnS in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →