Mg2P2S6
magnesium thiophosphate
This compound is a metal thiophosphate material characterized by its layered crystalline structure. It is primarily studied for its potential role as a solid-state electrolyte component in advanced energy storage systems.
Key Properties
Cross-validated computational properties for Mg2P2S6, aggregated across 3 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.
Reported Structures
Lowest-energy structures reported for Mg2P2S6, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 2.80 | 0.0000 | -4.944 | 2.30 |
| — | — | — | — | — | 1.68 |
| C2/m (No. 12) | — | — | — | — | — |
Applications
Where Mg2P2S6 is used.
Frequently Asked Questions
Common questions about Mg2P2S6, answered from cross-validated data.
What is Mg2P2S6?
This compound is a metal thiophosphate material characterized by its layered crystalline structure. It is primarily studied for its potential role as a solid-state electrolyte component in advanced energy storage systems.
What is Mg2P2S6 used for?
What is the band gap of Mg2P2S6?
Is Mg2P2S6 a metal, semiconductor, or insulator?
Is Mg2P2S6 thermodynamically stable?
What is the crystal structure of Mg2P2S6?
What is the density of Mg2P2S6?
How many polymorphs of Mg2P2S6 are known?
What elements does Mg2P2S6 contain?
Where does the data for Mg2P2S6 come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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