MgNiPO5
MgNiPO5 is a semimetallic transition-metal phosphate that is thermodynamically metastable.
About MgNiPO5
MgNiPO5 is a complex transition-metal phosphate containing magnesium, nickel, phosphorus, and oxygen. As a semimetallic material, it exhibits near-zero-gap electronic behavior, distinguishing it from many of the insulating phosphates typically utilized in electrochemical systems.
Due to its position above the thermodynamic hull, this compound is considered metastable, which presents unique challenges and opportunities for synthesis. Its existence across multiple reported structures highlights its role as a subject of interest for researchers investigating non-traditional phosphate phases.
Key Properties
Cross-validated computational properties for MgNiPO5, 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 MgNiPO5, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 0.05 | 0.1333 | -6.943 | 3.82 |
| Cc (No. 9) | Monoclinic | — | — | — | 3.82 |
| Cc (No. 9) | Monoclinic | — | — | — | 4.08 |
| Cc (No. 9) | Monoclinic | — | — | — | 3.92 |
| P-1 (No. 2) | — | — | — | — | — |
Applications
Where MgNiPO5 is used.
Frequently Asked Questions
Common questions about MgNiPO5, answered from cross-validated data.
What is MgNiPO5?
MgNiPO5 is a semimetallic transition-metal phosphate that is thermodynamically metastable.
What is MgNiPO5 used for?
What is the band gap of MgNiPO5?
Is MgNiPO5 a metal, semiconductor, or insulator?
Is MgNiPO5 thermodynamically stable?
What is the crystal structure of MgNiPO5?
What is the density of MgNiPO5?
How many polymorphs of MgNiPO5 are known?
What elements does MgNiPO5 contain?
Where does the data for MgNiPO5 come from?
How It Compares
Within the transition-metal phosphates class.
Unlike the highly stable and widely utilized battery materials such as LiFePO4 or LiCoPO4, which are characterized by their robust olivine structures, MgNiPO5 occupies a more precarious thermodynamic state. While siblings like TiP2O7 or LiCrP2O7 are often studied for their structural integrity in energy storage, MgNiPO5 represents a more exotic, semimetallic member of the phosphate family that deviates from the typical insulating behavior found in the broader class.
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.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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