MoPO5
Molybdenum phosphate is a crystalline inorganic compound that functions as a structural material in solid-state chemistry. It is primarily utilized in academic and industrial research for the development of advanced catalysts and specialized electronic components.
MoOP
Overview
Key Properties
Cross-validated computational properties for MoPO5, aggregated across 4 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.
0.91–2.41 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
28
4 databases, 8 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for MoPO5, 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. |
|---|---|---|---|---|---|
| P4/n (No. 85) | tetragonal | 2.41 | 0.0000 | -8.237 | 4.23 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0216 | -8.215 | 4.00 |
| Pnma (No. 62) | orthorhombic | 1.22 | 0.0234 | -8.213 | 4.02 |
| Cc (No. 9) | monoclinic | 1.23 | 0.0263 | -8.210 | 3.72 |
| P-1 (No. 2) | triclinic | 1.27 | 0.0298 | -8.207 | 3.61 |
| Fdd2 (No. 43) | orthorhombic | 0.91 | 0.0936 | -8.143 | 3.73 |
| Pna21 (No. 33) | orthorhombic | 1.29 | 0.1520 | -8.085 | 2.99 |
| P4/n (No. 85) | Tetragonal | — | — | — | 3.76 |
| P4/n (No. 85) | — | — | — | — | — |
| Fdd2 (No. 43) | Orthorhombic | — | — | — | 4.17 |
| Fdd2 (No. 43) | Orthorhombic | — | — | — | 3.87 |
| No. 0 | unknown | — | — | — | 1.00 |
Uses
Applications
Where MoPO5 is used.
CatalysisSolid-state researchElectronic materials development
Reference
Frequently Asked Questions
Common questions about MoPO5, answered from cross-validated data.
What is MoPO5?
Molybdenum phosphate is a crystalline inorganic compound that functions as a structural material in solid-state chemistry. It is primarily utilized in academic and industrial research for the development of advanced catalysts and specialized electronic components.
More questions
What is MoPO5 used for?
MoPO5 is used in catalysis, solid-state research, and electronic materials development.
What is the band gap of MoPO5?
MoPO5 has a DFT-computed band gap of 0.91–2.41 eV across 28 reported structures.
Is MoPO5 a metal, semiconductor, or insulator?
With a band gap up to 2.41 eV it is a semiconductor.
Is MoPO5 thermodynamically stable?
Yes — MoPO5 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of MoPO5?
The lowest-energy reported polymorph of MoPO5 is tetragonal symmetry, space group P4/n (No. 85).
What is the density of MoPO5?
The computed density of the ground-state structure of MoPO5 is 4.23 g/cm³.
How many polymorphs of MoPO5 are known?
28 structures of MoPO5 are reported across 4 databases, spanning 8 distinct space groups.
What elements does MoPO5 contain?
MoPO5 contains Mo, O, and P (3 elements).
Where does the data for MoPO5 come from?
MoPO5 data is cross-referenced from materials_project, mpaloe, jarvis, cod.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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