MgMnP2O7
MgMnP2O7 is a thermodynamically stable transition-metal phosphate that functions as an insulating structural material.
About MgMnP2O7
MgMnP2O7 is a complex transition-metal phosphate characterized by its robust thermodynamic stability, as it resides directly on the convex hull. As a wide-gap insulator, it represents a stable structural framework within the broader family of phosphate-based materials.
Its structural significance is highlighted by its presence across multiple reported configurations in materials databases. This compound serves as an important model for understanding the interplay between magnesium and manganese cations within a pyrophosphate anionic network.
Key Properties
Cross-validated computational properties for MgMnP2O7, 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.
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 MgMnP2O7, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.89 | 0.0001 | -7.895 | 3.24 |
| C2 (No. 5) | monoclinic | 3.96 | 0.0012 | -7.894 | 3.35 |
| P-1 (No. 2) | triclinic | 1.86 | 0.0015 | -7.894 | 3.33 |
| P-1 (No. 2) | triclinic | 3.99 | 0.0293 | -7.866 | 3.17 |
| P1 (No. 1) | triclinic | 4.03 | 0.0903 | -7.805 | 2.77 |
| C2 (No. 5) | monoclinic | 3.77 | 0.1207 | -7.775 | 3.11 |
| C2 (No. 5) | monoclinic | 3.80 | 0.2324 | -7.663 | 2.91 |
| P1 (No. 1) | Triclinic | — | — | — | 2.77 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.35 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.60 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.33 |
| P1 (No. 1) | Triclinic | — | — | — | 2.95 |
Applications
Where MgMnP2O7 is used.
Frequently Asked Questions
Common questions about MgMnP2O7, answered from cross-validated data.
What is MgMnP2O7?
MgMnP2O7 is a thermodynamically stable transition-metal phosphate that functions as an insulating structural material.
What is MgMnP2O7 used for?
What is the band gap of MgMnP2O7?
Is MgMnP2O7 a metal, semiconductor, or insulator?
Is MgMnP2O7 thermodynamically stable?
What is the crystal structure of MgMnP2O7?
What is the density of MgMnP2O7?
How many polymorphs of MgMnP2O7 are known?
What elements does MgMnP2O7 contain?
Where does the data for MgMnP2O7 come from?
How It Compares
Within the transition-metal phosphates class.
Unlike the well-known lithium-ion battery cathode materials such as LiFePO4, LiMnPO4, or LiCoPO4, which are designed for active electrochemical ion insertion, MgMnP2O7 acts primarily as a stable structural host. It shares the phosphate-based building blocks found in compounds like TiP2O7 and LiFeP2O7 but distinguishes itself through its specific divalent metal combination and inherent thermodynamic resilience.
Related Compounds
Other Transition-Metal Phosphates in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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