MgMoS2
This compound is a ternary metal sulfide belonging to a class of materials often studied for their layered structures. It is primarily investigated in materials science research for its potential electronic and electrochemical properties.
MgMoS
Overview
Key Properties
Cross-validated computational properties for MgMoS2, aggregated across 2 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.
0.04 eV
Range across DFT structures
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.
0.259 eV/atom
Best (lowest) across sources
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.
Above hull
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
2 databases, 8 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for MgMoS2, 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. |
|---|---|---|---|---|---|
| P3m1 (No. 156) | trigonal | 0.04 | 0.2594 | -6.684 | 3.63 |
| Cm (No. 8) | monoclinic | 0.00 | 0.2626 | -6.681 | 3.52 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.2767 | -6.667 | 3.51 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.2791 | -6.665 | 3.69 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.3922 | -6.552 | 3.65 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 1.3873 | -5.557 | 3.35 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 2.0015 | -4.942 | 3.01 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.13 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.56 |
| P1 (No. 1) | Triclinic | — | — | — | 3.43 |
| P1 (No. 1) | Triclinic | — | — | — | 3.37 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.23 |
Uses
Applications
Where MgMoS2 is used.
Materials science researchSolid-state chemistry studiesElectrochemical energy storage exploration
Reference
Frequently Asked Questions
Common questions about MgMoS2, answered from cross-validated data.
What is MgMoS2?
This compound is a ternary metal sulfide belonging to a class of materials often studied for their layered structures. It is primarily investigated in materials science research for its potential electronic and electrochemical properties.
More questions
What is MgMoS2 used for?
MgMoS2 is used in materials science research, solid-state chemistry studies, and electrochemical energy storage exploration.
What is the band gap of MgMoS2?
MgMoS2 has a DFT-computed band gap of 0.04 eV across 13 reported structures.
Is MgMoS2 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is MgMoS2 thermodynamically stable?
MgMoS2 has a lowest energy above hull of 0.259 eV/atom (above hull).
What is the crystal structure of MgMoS2?
The lowest-energy reported polymorph of MgMoS2 is trigonal symmetry, space group P3m1 (No. 156).
What is the density of MgMoS2?
The computed density of the ground-state structure of MgMoS2 is 3.63 g/cm³.
How many polymorphs of MgMoS2 are known?
13 structures of MgMoS2 are reported across 2 databases, spanning 8 distinct space groups.
What elements does MgMoS2 contain?
MgMoS2 contains Mg, Mo, and S (3 elements).
Where does the data for MgMoS2 come from?
MgMoS2 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
Analyze MgMoS2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →