MgTiPO5
MgTiPO5 is a semiconducting transition-metal phosphate compound that exists in a metastable state relative to more stable phosphate phases.
About MgTiPO5
MgTiPO5 is a complex transition-metal phosphate characterized by its semiconducting electronic nature. As a member of the phosphate family, it represents a specific arrangement of magnesium, titanium, phosphorus, and oxygen atoms that has been documented across multiple structural databases. Its existence in several reported configurations highlights the structural diversity inherent in these multi-element systems.
While this compound is currently classified as being above the thermodynamic hull, it remains an object of interest for researchers investigating the synthesis and stability of complex oxides. Understanding the behavior of such phases is essential for mapping the landscape of transition-metal phosphates and identifying potential pathways for material stabilization in advanced chemical applications.
Key Properties
Cross-validated computational properties for MgTiPO5, 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 MgTiPO5, 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/c (No. 15) | monoclinic | 0.16 | 0.1820 | -7.912 | 3.35 |
| P1 (No. 1) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.42 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.35 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.55 |
Frequently Asked Questions
Common questions about MgTiPO5, answered from cross-validated data.
What is MgTiPO5?
MgTiPO5 is a semiconducting transition-metal phosphate compound that exists in a metastable state relative to more stable phosphate phases.
What is the band gap of MgTiPO5?
Is MgTiPO5 a metal, semiconductor, or insulator?
Is MgTiPO5 thermodynamically stable?
What is the crystal structure of MgTiPO5?
What is the density of MgTiPO5?
How many polymorphs of MgTiPO5 are known?
What elements does MgTiPO5 contain?
Where does the data for MgTiPO5 come from?
How It Compares
Within the transition-metal phosphates class.
Unlike the highly stable and widely utilized olivine-structured battery materials such as LiFePO4 and LiMnPO4, MgTiPO5 exists in a more metastable state. While siblings like TiP2O7 and LiFeP2O7 are well-characterized for their specific electrochemical or structural roles, MgTiPO5 represents a more challenging phase within the transition-metal phosphate class, requiring further investigation to determine its viability compared to its more robust counterparts.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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