MgNiP2O7
MgNiP2O7 is a transition-metal phosphate material that functions as a wide-gap insulator with high thermodynamic stability.
About MgNiP2O7
MgNiP2O7 is a complex transition-metal phosphate that exhibits the insulating electronic character typical of its structural family. Its composition, involving both magnesium and nickel centers within a phosphate framework, positions it as a subject of interest for researchers investigating stable inorganic crystalline materials.
As a near-hull compound, it is considered a promising candidate for experimental synthesis. The structural diversity found within its class suggests that this material could play a role in specialized applications where insulating properties and chemical stability are required.
Key Properties
Cross-validated computational properties for MgNiP2O7, 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 MgNiP2O7, 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 | 4.26 | 0.0011 | -7.410 | 3.47 |
| P-1 (No. 2) | triclinic | 3.81 | 0.0025 | -7.409 | 3.47 |
| P-1 (No. 2) | triclinic | 4.08 | 0.0272 | -7.384 | 3.38 |
| C2 (No. 5) | monoclinic | 4.10 | 0.0315 | -7.380 | 3.56 |
| P1 (No. 1) | triclinic | 3.28 | 0.1332 | -7.278 | 2.96 |
| C2 (No. 5) | monoclinic | 2.92 | 0.1540 | -7.257 | 2.55 |
| C2 (No. 5) | monoclinic | 4.07 | 0.1560 | -7.255 | 3.38 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.64 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.38 |
| P1 (No. 1) | Triclinic | — | — | — | 3.02 |
| P1 (No. 1) | Triclinic | — | — | — | 3.16 |
| P1 (No. 1) | Triclinic | — | — | — | 2.96 |
Applications
Where MgNiP2O7 is used.
Frequently Asked Questions
Common questions about MgNiP2O7, answered from cross-validated data.
What is MgNiP2O7?
MgNiP2O7 is a transition-metal phosphate material that functions as a wide-gap insulator with high thermodynamic stability.
What is MgNiP2O7 used for?
What is the band gap of MgNiP2O7?
Is MgNiP2O7 a metal, semiconductor, or insulator?
Is MgNiP2O7 thermodynamically stable?
What is the crystal structure of MgNiP2O7?
What is the density of MgNiP2O7?
How many polymorphs of MgNiP2O7 are known?
What elements does MgNiP2O7 contain?
Where does the data for MgNiP2O7 come from?
How It Compares
Within the transition-metal phosphates class.
Within the broad class of transition-metal phosphates, MgNiP2O7 occupies a distinct niche compared to well-known battery materials like LiFePO4 or LiMnPO4. While those lithium-based counterparts are optimized for ion transport and electrochemical performance, MgNiP2O7 serves as a structural analog that highlights the versatility of the phosphate backbone when paired with different divalent transition metals.
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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