Mo3P
Molybdenum phosphide is a binary inorganic compound composed of molybdenum and phosphorus. It is primarily investigated in materials science for its potential as a catalyst in chemical processes and as a component in specialized metallic alloys.
Key Properties
Cross-validated computational properties for Mo3P, 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.
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 Mo3P. 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 Mo3P, 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. |
|---|---|---|---|---|---|
| I-42m (No. 121) | tetragonal | 0.00 | 0.0000 | -22.153 | 9.15 |
| I-4 (No. 82) | tetragonal | 0.00 | 0.0009 | -22.152 | 8.99 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 8.74 |
| I-4 (No. 82) | Tetragonal | — | — | — | 9.15 |
| P1 (No. 1) | Triclinic | — | — | — | 7.25 |
| P1 (No. 1) | Triclinic | — | — | — | 8.41 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 9.37 |
| P21/m (No. 11) | Monoclinic | — | — | — | 9.47 |
| Cc (No. 9) | Monoclinic | — | — | — | 10.95 |
| P1 (No. 1) | Triclinic | — | — | — | 4.82 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.42 |
| P-1 (No. 2) | Triclinic | — | — | — | 8.09 |
Applications
Where Mo3P is used.
Frequently Asked Questions
Common questions about Mo3P, answered from cross-validated data.
What is Mo3P?
Molybdenum phosphide is a binary inorganic compound composed of molybdenum and phosphorus. It is primarily investigated in materials science for its potential as a catalyst in chemical processes and as a component in specialized metallic alloys.
What is Mo3P used for?
What is the band gap of Mo3P?
Is Mo3P a metal, semiconductor, or insulator?
Is Mo3P thermodynamically stable?
What is the crystal structure of Mo3P?
What is the density of Mo3P?
How many polymorphs of Mo3P are known?
What elements does Mo3P contain?
Where does the data for Mo3P come from?
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.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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