CaP
calcium phosphide · calcium monophosphide
Calcium phosphide is an inorganic compound that reacts readily with moisture to release phosphine gas. Due to its high reactivity, it is primarily utilized as a potent rodenticide and as a fumigant for stored grain.
Key Properties
Cross-validated computational properties for calcium phosphide, 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.
Reported Structures
Lowest-energy structures reported for CaP, 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. |
|---|---|---|---|---|---|
| P-62m (No. 189) | hexagonal | 0.34 | 0.0000 | -9.277 | 2.44 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.73 |
| Pmma (No. 51) | Orthorhombic | — | — | — | 2.23 |
| Pmma (No. 51) | Orthorhombic | — | — | — | 2.00 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 1.81 |
| P3m1 (No. 156) | Trigonal | — | — | — | 2.22 |
| Cm (No. 8) | Monoclinic | — | — | — | 1.93 |
| Cm (No. 8) | Monoclinic | — | — | — | 1.92 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 2.34 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.07 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.21 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 2.80 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaP.
Applications
Where calcium phosphide is used.
Frequently Asked Questions
Common questions about calcium phosphide, answered from cross-validated data.
What is CaP?
Calcium phosphide is an inorganic compound that reacts readily with moisture to release phosphine gas. Due to its high reactivity, it is primarily utilized as a potent rodenticide and as a fumigant for stored grain.
What is CaP used for?
What is the band gap of CaP?
Is CaP a metal, semiconductor, or insulator?
Is CaP thermodynamically stable?
What is the crystal structure of CaP?
What is the density of CaP?
How many polymorphs of CaP are known?
How is CaP synthesized?
What elements does CaP contain?
Where does the data for CaP come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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