MoPO5
MoPO5 is a thermodynamically stable semiconducting molybdenum phosphate compound.
About MoPO5
MoPO5 is a thermodynamically stable inorganic compound composed of molybdenum, phosphorus, and oxygen. As a member of the phosphate family, it exhibits semiconducting electronic characteristics that make it a subject of interest for researchers investigating functional solid-state materials.
Its position on the convex hull indicates a high degree of structural stability, which is supported by its presence across multiple structural databases. This stability suggests that MoPO5 is a robust candidate for further experimental characterization and exploration in advanced material applications.
Key Properties
Cross-validated computational properties for MoPO5, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of MoPO5. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
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 | 2.42 | 0.0000 | -8.237 | 4.23 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -2.167 | — |
| — | — | 0.00 | 0.0000 | -2.331 | — |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0011 | -2.166 | — |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0013 | -2.166 | — |
| — | — | 0.00 | 0.0059 | -2.325 | — |
| — | — | 0.86 | 0.0075 | -2.323 | — |
| 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 |
| P4/n (No. 85) | tetragonal | 0.00 | 0.0260 | -2.141 | — |
| Cc (No. 9) | monoclinic | 1.23 | 0.0263 | -8.210 | 3.72 |
| P-1 (No. 2) | triclinic | 1.21 | 0.0298 | -8.207 | 3.61 |
Frequently Asked Questions
Common questions about MoPO5, answered from cross-validated data.
What is MoPO5?
MoPO5 is a thermodynamically stable semiconducting molybdenum phosphate compound.
What is the band gap of MoPO5?
Is MoPO5 a metal, semiconductor, or insulator?
Is MoPO5 thermodynamically stable?
What is the crystal structure of MoPO5?
What is the density of MoPO5?
How many polymorphs of MoPO5 are known?
What elements does MoPO5 contain?
Where does the data for MoPO5 come from?
How It Compares
As a distinct molybdenum-based phosphate, MoPO5 occupies a unique niche in solid-state chemistry. While it shares the general compositional features of transition metal phosphates, its specific stoichiometry and stable electronic configuration distinguish it as a well-defined phase within this chemical space.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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