Mo4P3
Mo4P3 is a metallic molybdenum phosphide that is considered a promising candidate for catalytic applications due to its favorable thermodynamic stability.
About Mo4P3
Mo4P3 is a transition-metal phosphide characterized by its metallic electronic structure. As a material that sits near the thermodynamic hull, it is considered a prime candidate for experimental synthesis and further investigation in catalytic research.
This compound represents an intriguing member of the phosphide family, where the combination of molybdenum and phosphorus creates a unique electronic environment. Its metallic nature is a key feature that distinguishes it from insulating or semiconducting phosphides, making it a subject of interest for researchers exploring efficient charge transfer in chemical processes.
Key Properties
Cross-validated computational properties for Mo4P3, aggregated across 5 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 Mo4P3. 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 Mo4P3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0138 | -19.339 | 7.78 |
| Cmm2 (No. 35) | Orthorhombic | — | — | — | 6.37 |
| I4/mmm (No. 139) | — | — | — | — | — |
| P6/mmm (No. 191) | — | — | — | — | — |
| C2 (No. 5) | Monoclinic | — | — | — | 6.37 |
| C2 (No. 5) | Monoclinic | — | — | — | 7.31 |
| No. 0 | unknown | — | — | — | 1.97 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 8.01 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 8.77 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 5.22 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.27 |
| Cmm2 (No. 35) | Orthorhombic | — | — | — | 6.21 |
Applications
Where Mo4P3 is used.
Frequently Asked Questions
Common questions about Mo4P3, answered from cross-validated data.
What is Mo4P3?
Mo4P3 is a metallic molybdenum phosphide that is considered a promising candidate for catalytic applications due to its favorable thermodynamic stability.
What is Mo4P3 used for?
What is the band gap of Mo4P3?
Is Mo4P3 a metal, semiconductor, or insulator?
Is Mo4P3 thermodynamically stable?
What is the crystal structure of Mo4P3?
What is the density of Mo4P3?
How many polymorphs of Mo4P3 are known?
What elements does Mo4P3 contain?
Where does the data for Mo4P3 come from?
How It Compares
Within the transition-metal phosphide catalysts class.
Within the diverse class of transition-metal phosphides, Mo4P3 occupies a distinct niche compared to more widely studied counterparts like Ni2P or FeP. While many phosphides in this group are explored for their specific magnetic or electrochemical properties, Mo4P3 stands out due to its specific stoichiometry and metallic character, offering a different pathway for catalytic activity compared to the more common nickel- or iron-based phosphides.
Related Compounds
Other Transition-Metal Phosphide Catalysts 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.
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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